Molecule SMILES: COC1(OCC=C1)C=O
Rotational constants A, B, C (GHz): 2.68725, 1.43587, 1.21517
Dipole moment mu (Debye): 3.0321
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1082.001
Zero-point vibrational energy (Hartree): 0.133441
Internal energy at 0 K (Hartree): -458.959679
Internal energy at 298.15 K (Hartree): -458.950776
Enthalpy at 298.15 K (Hartree): -458.949831
Free energy at 298.15 K (Hartree): -458.993764
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1683.6857131341
Atomization energy at 298.15 K (kcal/mol): -1693.2081622091
Atomization enthalpy at 298.15 K (kcal/mol): -1702.690450708
Atomization free energy at 298.15 K (kcal/mol): -1568.67837365