Molecule SMILES: C1NC1C12CC1CO2
Rotational constants A, B, C (GHz): 4.92606, 1.55564, 1.40457
Dipole moment mu (Debye): 1.4507
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 921.7267
Zero-point vibrational energy (Hartree): 0.143125
Internal energy at 0 K (Hartree): -363.785528
Internal energy at 298.15 K (Hartree): -363.778514
Enthalpy at 298.15 K (Hartree): -363.777569
Free energy at 298.15 K (Hartree): -363.816982
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1602.657358491
Atomization energy at 298.15 K (kcal/mol): -1613.365172067
Atomization enthalpy at 298.15 K (kcal/mol): -1622.848088075
Atomization free energy at 298.15 K (kcal/mol): -1488.644620772