Molecule SMILES: OC1(CC1)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.05575, 1.88155, 1.16033
Dipole moment mu (Debye): 2.3026
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1074.5497
Zero-point vibrational energy (Hartree): 0.146071
Internal energy at 0 K (Hartree): -439.045688
Internal energy at 298.15 K (Hartree): -439.036924
Enthalpy at 298.15 K (Hartree): -439.03598
Free energy at 298.15 K (Hartree): -439.078939
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1725.3861962201
Atomization energy at 298.15 K (kcal/mol): -1735.88442179
Atomization enthalpy at 298.15 K (kcal/mol): -1745.960333803
Atomization free energy at 298.15 K (kcal/mol): -1603.1179500971