Molecule SMILES: OC12COC3C1C=CC23
Rotational constants A, B, C (GHz): 2.77022, 2.07727, 1.56005
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 875.3956
Zero-point vibrational energy (Hartree): 0.137891
Internal energy at 0 K (Hartree): -421.794468
Internal energy at 298.15 K (Hartree): -421.787992
Enthalpy at 298.15 K (Hartree): -421.787047
Free energy at 298.15 K (Hartree): -421.824787
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1716.6901764981
Atomization energy at 298.15 K (kcal/mol): -1727.736217425
Atomization enthalpy at 298.15 K (kcal/mol): -1737.218505924
Atomization free energy at 298.15 K (kcal/mol): -1599.575661792