Molecule SMILES: OC1CC(CC=C1)C=O
Rotational constants A, B, C (GHz): 2.73905, 1.16006, 0.91416
Dipole moment mu (Debye): 2.9787
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1283.2856
Zero-point vibrational energy (Hartree): 0.159264
Internal energy at 0 K (Hartree): -423.047758
Internal energy at 298.15 K (Hartree): -423.038954
Enthalpy at 298.15 K (Hartree): -423.03801
Free energy at 298.15 K (Hartree): -423.08186
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1875.2893111941
Atomization energy at 298.15 K (kcal/mol): -1886.651616657
Atomization enthalpy at 298.15 K (kcal/mol): -1897.320524675
Atomization free energy at 298.15 K (kcal/mol): -1747.1777012631