Molecule SMILES: CC1C(CO)N2CC12C
Rotational constants A, B, C (GHz): 2.59337, 1.2684, 1.0087
Dipole moment mu (Debye): 2.7433
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1277.4793
Zero-point vibrational energy (Hartree): 0.193416
Internal energy at 0 K (Hartree): -404.305877
Internal energy at 298.15 K (Hartree): -404.296175
Enthalpy at 298.15 K (Hartree): -404.295231
Free energy at 298.15 K (Hartree): -404.340046
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -2024.6477483561
Atomization energy at 298.15 K (kcal/mol): -2038.1122089691
Atomization enthalpy at 298.15 K (kcal/mol): -2050.560105002
Atomization free energy at 298.15 K (kcal/mol): -1876.469655623