Molecule SMILES: O=CC1OC1C#N
Rotational constants A, B, C (GHz): 4.77263, 1.98473, 1.52747
Dipole moment mu (Debye): 2.9466
Isotropic polarizability alpha (Bohr^3): 49.03
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 733.3497
Zero-point vibrational energy (Hartree): 0.064994
Internal energy at 0 K (Hartree): -359.296697
Internal energy at 298.15 K (Hartree): -359.290245
Enthalpy at 298.15 K (Hartree): -359.2893
Free energy at 298.15 K (Hartree): -359.327559
Heat capacity at 298.15 K (cal/mol K): 21.671
Atomization energy at 0 K (kcal/mol): -1064.111564439
Atomization energy at 298.15 K (kcal/mol): -1068.950913847
Atomization enthalpy at 298.15 K (kcal/mol): -1074.283485329
Atomization free energy at 298.15 K (kcal/mol): -998.711321441