Molecule SMILES: COC1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.14876, 0.97263, 0.93142
Dipole moment mu (Debye): 2.5898
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1334.4321
Zero-point vibrational energy (Hartree): 0.132696
Internal energy at 0 K (Hartree): -458.951355
Internal energy at 298.15 K (Hartree): -458.941889
Enthalpy at 298.15 K (Hartree): -458.940945
Free energy at 298.15 K (Hartree): -458.986771
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1678.4623282181
Atomization energy at 298.15 K (kcal/mol): -1687.631489726
Atomization enthalpy at 298.15 K (kcal/mol): -1697.114405734
Atomization free energy at 298.15 K (kcal/mol): -1564.2902032131