Molecule SMILES: CC(CCC[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.55756, 0.64516, 0.56771
Dipole moment mu (Debye): 25.2022
Isotropic polarizability alpha (Bohr^3): 104.14
HOMO energy (Hartree): -0.1198
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.0483
Electronic spatial extent r2 (Bohr^2): 1940.075
Zero-point vibrational energy (Hartree): 0.192808
Internal energy at 0 K (Hartree): -441.411297
Internal energy at 298.15 K (Hartree): -441.400245
Enthalpy at 298.15 K (Hartree): -441.399301
Free energy at 298.15 K (Hartree): -441.449424
Heat capacity at 298.15 K (cal/mol K): 38.36
Atomization energy at 0 K (kcal/mol): -1954.1238943731
Atomization energy at 298.15 K (kcal/mol): -1966.7405903271
Atomization enthalpy at 298.15 K (kcal/mol): -1979.18848636
Atomization free energy at 298.15 K (kcal/mol): -1808.1734585901