Molecule SMILES: CC1(O)CC1C(N)=O
Rotational constants A, B, C (GHz): 3.61074, 1.42039, 1.29233
Dipole moment mu (Debye): 3.2114
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1001.8499
Zero-point vibrational energy (Hartree): 0.140564
Internal energy at 0 K (Hartree): -401.025593
Internal energy at 298.15 K (Hartree): -401.016793
Enthalpy at 298.15 K (Hartree): -401.015849
Free energy at 298.15 K (Hartree): -401.058526
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1616.6244538131
Atomization energy at 298.15 K (kcal/mol): -1626.210908806
Atomization enthalpy at 298.15 K (kcal/mol): -1635.694452323
Atomization free energy at 298.15 K (kcal/mol): -1503.283778233