Molecule SMILES: CC1OC11C=CCC1O
Rotational constants A, B, C (GHz): 2.53598, 1.46542, 1.11821
Dipole moment mu (Debye): 1.9984
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1151.9998
Zero-point vibrational energy (Hartree): 0.158223
Internal energy at 0 K (Hartree): -423.019588
Internal energy at 298.15 K (Hartree): -423.010764
Enthalpy at 298.15 K (Hartree): -423.00982
Free energy at 298.15 K (Hartree): -423.053098
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1857.6123826641
Atomization energy at 298.15 K (kcal/mol): -1868.962137947
Atomization enthalpy at 298.15 K (kcal/mol): -1879.631045965
Atomization free energy at 298.15 K (kcal/mol): -1729.1292874051