Molecule SMILES: CC1(O)C2OC1C2C#N
Rotational constants A, B, C (GHz): 3.07212, 1.48713, 1.13507
Dipole moment mu (Debye): 3.8339
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1054.0656
Zero-point vibrational energy (Hartree): 0.122393
Internal energy at 0 K (Hartree): -437.821958
Internal energy at 298.15 K (Hartree): -437.813776
Enthalpy at 298.15 K (Hartree): -437.812832
Free energy at 298.15 K (Hartree): -437.85431
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1585.3362275641
Atomization energy at 298.15 K (kcal/mol): -1594.4225578841
Atomization enthalpy at 298.15 K (kcal/mol): -1603.312477887
Atomization free energy at 298.15 K (kcal/mol): -1475.874812622