Molecule SMILES: O=CC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.17114, 1.48603, 1.05359
Dipole moment mu (Debye): 3.5214
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1135.4886
Zero-point vibrational energy (Hartree): 0.124117
Internal energy at 0 K (Hartree): -437.903219
Internal energy at 298.15 K (Hartree): -437.894624
Enthalpy at 298.15 K (Hartree): -437.89368
Free energy at 298.15 K (Hartree): -437.938077
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1636.3282364131
Atomization energy at 298.15 K (kcal/mol): -1645.155405516
Atomization enthalpy at 298.15 K (kcal/mol): -1654.045325519
Atomization free energy at 298.15 K (kcal/mol): -1528.4393590251