Molecule SMILES: O=CC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.27671, 1.80598, 1.47219
Dipole moment mu (Debye): 2.929
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 837.8161
Zero-point vibrational energy (Hartree): 0.106761
Internal energy at 0 K (Hartree): -382.536006
Internal energy at 298.15 K (Hartree): -382.529414
Enthalpy at 298.15 K (Hartree): -382.528469
Free energy at 298.15 K (Hartree): -382.566803
Heat capacity at 298.15 K (cal/mol K): 24.898
Atomization energy at 0 K (kcal/mol): -1458.693616202
Atomization energy at 298.15 K (kcal/mol): -1467.000580344
Atomization enthalpy at 298.15 K (kcal/mol): -1474.704508337
Atomization free energy at 298.15 K (kcal/mol): -1364.377130975