Molecule SMILES: CC1C(C=O)N2CC12C
Rotational constants A, B, C (GHz): 2.98166, 1.31706, 1.08437
Dipole moment mu (Debye): 2.2076
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1176.7806
Zero-point vibrational energy (Hartree): 0.168828
Internal energy at 0 K (Hartree): -403.118099
Internal energy at 298.15 K (Hartree): -403.108778
Enthalpy at 298.15 K (Hartree): -403.107834
Free energy at 298.15 K (Hartree): -403.152113
Heat capacity at 298.15 K (cal/mol K): 34.495
Atomization energy at 0 K (kcal/mol): -1907.157983268
Atomization energy at 298.15 K (kcal/mol): -1919.084419322
Atomization enthalpy at 298.15 K (kcal/mol): -1930.346323345
Atomization free energy at 298.15 K (kcal/mol): -1772.253588412