Molecule SMILES: O=CC1CC11COC1=O
Rotational constants A, B, C (GHz): 3.22952, 1.05838, 0.98216
Dipole moment mu (Debye): 3.7474
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1208.3059
Zero-point vibrational energy (Hartree): 0.111545
Internal energy at 0 K (Hartree): -457.779603
Internal energy at 298.15 K (Hartree): -457.771617
Enthalpy at 298.15 K (Hartree): -457.770672
Free energy at 298.15 K (Hartree): -457.81284
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1571.0290223641
Atomization energy at 298.15 K (kcal/mol): -1579.349791704
Atomization enthalpy at 298.15 K (kcal/mol): -1587.646088193
Atomization free energy at 298.15 K (kcal/mol): -1468.86051702