Molecule SMILES: CC1CC(=O)C=C1CO
Rotational constants A, B, C (GHz): 2.21375, 1.3089, 0.86663
Dipole moment mu (Debye): 5.3937
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1328.6736
Zero-point vibrational energy (Hartree): 0.158272
Internal energy at 0 K (Hartree): -423.064661
Internal energy at 298.15 K (Hartree): -423.055341
Enthalpy at 298.15 K (Hartree): -423.054397
Free energy at 298.15 K (Hartree): -423.099412
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1885.8960958211
Atomization energy at 298.15 K (kcal/mol): -1896.93460664
Atomization enthalpy at 298.15 K (kcal/mol): -1907.603514658
Atomization free energy at 298.15 K (kcal/mol): -1758.191739231