Molecule SMILES: CCC(C)([NH2+]C)C([O-])=O
Rotational constants A, B, C (GHz): 1.85257, 1.43646, 1.12875
Dipole moment mu (Debye): 4.7401
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1250.8674
Zero-point vibrational energy (Hartree): 0.192799
Internal energy at 0 K (Hartree): -441.520429
Internal energy at 298.15 K (Hartree): -441.50987
Enthalpy at 298.15 K (Hartree): -441.508926
Free energy at 298.15 K (Hartree): -441.555646
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2022.6052065611
Atomization energy at 298.15 K (kcal/mol): -2035.5312644521
Atomization enthalpy at 298.15 K (kcal/mol): -2047.979160485
Atomization free energy at 298.15 K (kcal/mol): -1874.8287195881