Molecule SMILES: O=CC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 2.73603, 1.24255, 1.05629
Dipole moment mu (Debye): 4.6359
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1127.6996
Zero-point vibrational energy (Hartree): 0.098415
Internal energy at 0 K (Hartree): -436.699958
Internal energy at 298.15 K (Hartree): -436.691287
Enthalpy at 298.15 K (Hartree): -436.690343
Free energy at 298.15 K (Hartree): -436.733838
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1509.1227494781
Atomization energy at 298.15 K (kcal/mol): -1516.125122409
Atomization enthalpy at 298.15 K (kcal/mol): -1523.829050402
Atomization free energy at 298.15 K (kcal/mol): -1413.9911300601