Molecule SMILES: CC1CN2C(CC=O)C12
Rotational constants A, B, C (GHz): 2.86875, 1.06219, 0.98028
Dipole moment mu (Debye): 3.124
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1306.5959
Zero-point vibrational energy (Hartree): 0.169917
Internal energy at 0 K (Hartree): -403.105501
Internal energy at 298.15 K (Hartree): -403.096397
Enthalpy at 298.15 K (Hartree): -403.095453
Free energy at 298.15 K (Hartree): -403.140555
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1899.252624886
Atomization energy at 298.15 K (kcal/mol): -1911.3152303931
Atomization enthalpy at 298.15 K (kcal/mol): -1922.577134416
Atomization free energy at 298.15 K (kcal/mol): -1765.00083939