Molecule SMILES: CC1C(OC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.9654, 1.20576, 0.98998
Dipole moment mu (Debye): 3.4239
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1231.0936
Zero-point vibrational energy (Hartree): 0.147801
Internal energy at 0 K (Hartree): -439.087238
Internal energy at 298.15 K (Hartree): -439.078659
Enthalpy at 298.15 K (Hartree): -439.077715
Free energy at 298.15 K (Hartree): -439.121034
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1751.4591951701
Atomization energy at 298.15 K (kcal/mol): -1762.073509905
Atomization enthalpy at 298.15 K (kcal/mol): -1772.149421918
Atomization free energy at 298.15 K (kcal/mol): -1629.532941452