Molecule SMILES: C[NH2+]CC1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.49506, 1.22837, 0.91499
Dipole moment mu (Debye): 5.9449
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1321.4591
Zero-point vibrational energy (Hartree): 0.171376
Internal energy at 0 K (Hartree): -440.308081
Internal energy at 298.15 K (Hartree): -440.298871
Enthalpy at 298.15 K (Hartree): -440.297927
Free energy at 298.15 K (Hartree): -440.342252
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1889.6975453431
Atomization energy at 298.15 K (kcal/mol): -1901.6930073871
Atomization enthalpy at 298.15 K (kcal/mol): -1912.9549114101
Atomization free energy at 298.15 K (kcal/mol): -1754.6356457281