Molecule SMILES: CC1C(C=O)C2CN12
Rotational constants A, B, C (GHz): 3.16453, 2.00052, 1.54983
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 863.1733
Zero-point vibrational energy (Hartree): 0.141269
Internal energy at 0 K (Hartree): -363.821916
Internal energy at 298.15 K (Hartree): -363.814151
Enthalpy at 298.15 K (Hartree): -363.813206
Free energy at 298.15 K (Hartree): -363.854595
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1625.491155983
Atomization energy at 298.15 K (kcal/mol): -1635.7277103
Atomization enthalpy at 298.15 K (kcal/mol): -1645.210626308
Atomization free energy at 298.15 K (kcal/mol): -1512.2471167891