Molecule SMILES: O=CCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.48121, 1.04763, 0.94898
Dipole moment mu (Debye): 1.0725
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1205.3558
Zero-point vibrational energy (Hartree): 0.123686
Internal energy at 0 K (Hartree): -437.886433
Internal energy at 298.15 K (Hartree): -437.878557
Enthalpy at 298.15 K (Hartree): -437.877613
Free energy at 298.15 K (Hartree): -437.920041
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1625.7948703391
Atomization energy at 298.15 K (kcal/mol): -1635.073218413
Atomization enthalpy at 298.15 K (kcal/mol): -1643.963138416
Atomization free energy at 298.15 K (kcal/mol): -1517.1216067011