Molecule SMILES: CCC1(CC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 1.89075, 1.71879, 1.13164
Dipole moment mu (Debye): 5.0057
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1162.4684
Zero-point vibrational energy (Hartree): 0.171227
Internal energy at 0 K (Hartree): -440.309582
Internal energy at 298.15 K (Hartree): -440.300387
Enthalpy at 298.15 K (Hartree): -440.299443
Free energy at 298.15 K (Hartree): -440.344021
Heat capacity at 298.15 K (cal/mol K): 33.897
Atomization energy at 0 K (kcal/mol): -1890.6394363521
Atomization energy at 298.15 K (kcal/mol): -1902.6443110311
Atomization enthalpy at 298.15 K (kcal/mol): -1913.906215054
Atomization free energy at 298.15 K (kcal/mol): -1755.745709149