Molecule SMILES: COC12CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.59842, 1.26017, 1.1688
Dipole moment mu (Debye): 2.9039
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1093.7394
Zero-point vibrational energy (Hartree): 0.135109
Internal energy at 0 K (Hartree): -421.781003
Internal energy at 298.15 K (Hartree): -421.773172
Enthalpy at 298.15 K (Hartree): -421.772228
Free energy at 298.15 K (Hartree): -421.813523
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1708.2407678131
Atomization energy at 298.15 K (kcal/mol): -1718.436534045
Atomization enthalpy at 298.15 K (kcal/mol): -1727.919450053
Atomization free energy at 298.15 K (kcal/mol): -1592.507400416