Molecule SMILES: OCC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.14851, 1.53892, 1.38886
Dipole moment mu (Debye): 3.7536
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 935.0056
Zero-point vibrational energy (Hartree): 0.118304
Internal energy at 0 K (Hartree): -399.786527
Internal energy at 298.15 K (Hartree): -399.778267
Enthalpy at 298.15 K (Hartree): -399.777323
Free energy at 298.15 K (Hartree): -399.819483
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1466.951007133
Atomization energy at 298.15 K (kcal/mol): -1475.099211498
Atomization enthalpy at 298.15 K (kcal/mol): -1483.396763005
Atomization free energy at 298.15 K (kcal/mol): -1366.995726032