Molecule SMILES: CC12OC1C1OC1C=C2
Rotational constants A, B, C (GHz): 3.28729, 1.63123, 1.28045
Dipole moment mu (Debye): 3.2768
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 996.3222
Zero-point vibrational energy (Hartree): 0.135979
Internal energy at 0 K (Hartree): -421.798457
Internal energy at 298.15 K (Hartree): -421.791126
Enthalpy at 298.15 K (Hartree): -421.790182
Free energy at 298.15 K (Hartree): -421.829883
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1719.193309899
Atomization energy at 298.15 K (kcal/mol): -1729.7028306311
Atomization enthalpy at 298.15 K (kcal/mol): -1739.185746639
Atomization free energy at 298.15 K (kcal/mol): -1602.7734476561