Molecule SMILES: O=COC1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.4191, 0.87589, 0.83292
Dipole moment mu (Debye): 0.8305
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1323.6862
Zero-point vibrational energy (Hartree): 0.111652
Internal energy at 0 K (Hartree): -457.740206
Internal energy at 298.15 K (Hartree): -457.73242
Enthalpy at 298.15 K (Hartree): -457.731476
Free energy at 298.15 K (Hartree): -457.774687
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1546.3070502911
Atomization energy at 298.15 K (kcal/mol): -1554.7533214311
Atomization enthalpy at 298.15 K (kcal/mol): -1563.050245429
Atomization free energy at 298.15 K (kcal/mol): -1444.9191661431