Molecule SMILES: OCC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 2.74089, 1.1399, 0.97506
Dipole moment mu (Debye): 3.6047
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1215.4589
Zero-point vibrational energy (Hartree): 0.122972
Internal energy at 0 K (Hartree): -437.891871
Internal energy at 298.15 K (Hartree): -437.882949
Enthalpy at 298.15 K (Hartree): -437.882005
Free energy at 298.15 K (Hartree): -437.925828
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1629.2072642811
Atomization energy at 298.15 K (kcal/mol): -1637.8292379411
Atomization enthalpy at 298.15 K (kcal/mol): -1646.719157944
Atomization free energy at 298.15 K (kcal/mol): -1520.7530012841