Molecule SMILES: CC1OCC=CC1=O
Rotational constants A, B, C (GHz): 2.8781, 2.28165, 1.52586
Dipole moment mu (Debye): 3.2419
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 850.4629
Zero-point vibrational energy (Hartree): 0.13071
Internal energy at 0 K (Hartree): -383.765064
Internal energy at 298.15 K (Hartree): -383.757696
Enthalpy at 298.15 K (Hartree): -383.756752
Free energy at 298.15 K (Hartree): -383.796701
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1602.0869528101
Atomization energy at 298.15 K (kcal/mol): -1611.684075456
Atomization enthalpy at 298.15 K (kcal/mol): -1620.574622968
Atomization free energy at 298.15 K (kcal/mol): -1494.926613371