Molecule SMILES: O=CC1OC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.12599, 1.0943, 1.00824
Dipole moment mu (Debye): 4.8047
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1158.5799
Zero-point vibrational energy (Hartree): 0.109799
Internal energy at 0 K (Hartree): -457.725693
Internal energy at 298.15 K (Hartree): -457.717595
Enthalpy at 298.15 K (Hartree): -457.71665
Free energy at 298.15 K (Hartree): -457.758989
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1537.2000121741
Atomization energy at 298.15 K (kcal/mol): -1545.4505005061
Atomization enthalpy at 298.15 K (kcal/mol): -1553.746796995
Atomization free energy at 298.15 K (kcal/mol): -1435.068529861