Molecule SMILES: CC1CC2C(C=O)N12
Rotational constants A, B, C (GHz): 3.28716, 1.723, 1.405
Dipole moment mu (Debye): 3.4756
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 929.8775
Zero-point vibrational energy (Hartree): 0.141641
Internal energy at 0 K (Hartree): -363.818197
Internal energy at 298.15 K (Hartree): -363.810577
Enthalpy at 298.15 K (Hartree): -363.809633
Free energy at 298.15 K (Hartree): -363.850182
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1623.1574500121
Atomization energy at 298.15 K (kcal/mol): -1633.4849931341
Atomization enthalpy at 298.15 K (kcal/mol): -1642.968536651
Atomization free energy at 298.15 K (kcal/mol): -1509.4779195721