Molecule SMILES: CC1[NH2+]C1(C)CC([O-])=O
Rotational constants A, B, C (GHz): 3.55135, 0.96375, 0.88509
Dipole moment mu (Debye): 6.1455
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1377.9767
Zero-point vibrational energy (Hartree): 0.170024
Internal energy at 0 K (Hartree): -440.31242
Internal energy at 298.15 K (Hartree): -440.302861
Enthalpy at 298.15 K (Hartree): -440.301917
Free energy at 298.15 K (Hartree): -440.346932
Heat capacity at 298.15 K (cal/mol K): 35.341
Atomization energy at 0 K (kcal/mol): -1892.420306894
Atomization energy at 298.15 K (kcal/mol): -1904.1967682971
Atomization enthalpy at 298.15 K (kcal/mol): -1915.4586723201
Atomization free energy at 298.15 K (kcal/mol): -1757.5723878481