Molecule SMILES: OC1C2CC2COC1=O
Rotational constants A, B, C (GHz): 2.47103, 1.81709, 1.25085
Dipole moment mu (Debye): 3.9307
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1001.7953
Zero-point vibrational energy (Hartree): 0.137375
Internal energy at 0 K (Hartree): -458.988048
Internal energy at 298.15 K (Hartree): -458.980516
Enthalpy at 298.15 K (Hartree): -458.979572
Free energy at 298.15 K (Hartree): -459.020016
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1701.4875159551
Atomization energy at 298.15 K (kcal/mol): -1711.8702798691
Atomization enthalpy at 298.15 K (kcal/mol): -1721.3531958771
Atomization free energy at 298.15 K (kcal/mol): -1585.151739918