Molecule SMILES: O=CC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.93928, 0.99733, 0.93595
Dipole moment mu (Debye): 3.2706
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1225.0945
Zero-point vibrational energy (Hartree): 0.100093
Internal energy at 0 K (Hartree): -436.701623
Internal energy at 298.15 K (Hartree): -436.693571
Enthalpy at 298.15 K (Hartree): -436.692627
Free energy at 298.15 K (Hartree): -436.735252
Heat capacity at 298.15 K (cal/mol K): 28.079
Atomization energy at 0 K (kcal/mol): -1510.1675519631
Atomization energy at 298.15 K (kcal/mol): -1517.558352965
Atomization enthalpy at 298.15 K (kcal/mol): -1525.262280958
Atomization free energy at 298.15 K (kcal/mol): -1414.878427786