Molecule SMILES: O=CC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 1.93929, 1.66226, 1.27651
Dipole moment mu (Debye): 3.3865
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1033.9943
Zero-point vibrational energy (Hartree): 0.098719
Internal energy at 0 K (Hartree): -436.709561
Internal energy at 298.15 K (Hartree): -436.701078
Enthalpy at 298.15 K (Hartree): -436.700133
Free energy at 298.15 K (Hartree): -436.743285
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1515.1487184051
Atomization energy at 298.15 K (kcal/mol): -1522.2690630281
Atomization enthalpy at 298.15 K (kcal/mol): -1529.972363512
Atomization free energy at 298.15 K (kcal/mol): -1419.9192075831