Molecule SMILES: CC1C(=O)N2CC12CO
Rotational constants A, B, C (GHz): 2.77372, 1.29201, 1.06325
Dipole moment mu (Debye): 3.0289
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1172.496
Zero-point vibrational energy (Hartree): 0.146754
Internal energy at 0 K (Hartree): -439.065987
Internal energy at 298.15 K (Hartree): -439.057199
Enthalpy at 298.15 K (Hartree): -439.056254
Free energy at 298.15 K (Hartree): -439.099469
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1738.1240014111
Atomization energy at 298.15 K (kcal/mol): -1748.607166765
Atomization enthalpy at 298.15 K (kcal/mol): -1758.682451269
Atomization free energy at 298.15 K (kcal/mol): -1616.000709867