Molecule SMILES: COC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 2.70795, 1.61021, 1.13267
Dipole moment mu (Debye): 3.4036
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1074.9928
Zero-point vibrational energy (Hartree): 0.135868
Internal energy at 0 K (Hartree): -458.972419
Internal energy at 298.15 K (Hartree): -458.964392
Enthalpy at 298.15 K (Hartree): -458.963448
Free energy at 298.15 K (Hartree): -459.005363
Heat capacity at 298.15 K (cal/mol K): 29.828
Atomization energy at 0 K (kcal/mol): -1691.6801777941
Atomization energy at 298.15 K (kcal/mol): -1701.7523247531
Atomization enthalpy at 298.15 K (kcal/mol): -1711.235240761
Atomization free energy at 298.15 K (kcal/mol): -1575.9568505411