Molecule SMILES: O=COC1CC11CCO1
Rotational constants A, B, C (GHz): 3.21538, 1.03798, 0.89516
Dipole moment mu (Debye): 3.0134
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1299.3385
Zero-point vibrational energy (Hartree): 0.133938
Internal energy at 0 K (Hartree): -458.938422
Internal energy at 298.15 K (Hartree): -458.929719
Enthalpy at 298.15 K (Hartree): -458.928774
Free energy at 298.15 K (Hartree): -458.973302
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1670.3467543211
Atomization energy at 298.15 K (kcal/mol): -1679.994705196
Atomization enthalpy at 298.15 K (kcal/mol): -1689.476993695
Atomization free energy at 298.15 K (kcal/mol): -1555.8382844921