Molecule SMILES: CC12C(O)C3C1CCN23
Rotational constants A, B, C (GHz): 2.84459, 1.61093, 1.39392
Dipole moment mu (Debye): 0.902
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1020.9178
Zero-point vibrational energy (Hartree): 0.171942
Internal energy at 0 K (Hartree): -403.096593
Internal energy at 298.15 K (Hartree): -403.088636
Enthalpy at 298.15 K (Hartree): -403.087692
Free energy at 298.15 K (Hartree): -403.128482
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -1893.6627747141
Atomization energy at 298.15 K (kcal/mol): -1906.445133044
Atomization enthalpy at 298.15 K (kcal/mol): -1917.707037067
Atomization free energy at 298.15 K (kcal/mol): -1757.4249232331