Molecule SMILES: C[NH2+]C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.14451, 1.62363, 1.29112
Dipole moment mu (Debye): 6.2858
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 983.8007
Zero-point vibrational energy (Hartree): 0.142913
Internal energy at 0 K (Hartree): -401.017157
Internal energy at 298.15 K (Hartree): -401.009238
Enthalpy at 298.15 K (Hartree): -401.008293
Free energy at 298.15 K (Hartree): -401.049647
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1611.3307878891
Atomization energy at 298.15 K (kcal/mol): -1621.4700783111
Atomization enthalpy at 298.15 K (kcal/mol): -1630.952994319
Atomization free energy at 298.15 K (kcal/mol): -1497.7121258221