Molecule SMILES: OC12C=CC3CC1OC23
Rotational constants A, B, C (GHz): 2.59078, 2.29732, 1.60997
Dipole moment mu (Debye): 2.5639
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 858.138
Zero-point vibrational energy (Hartree): 0.13757
Internal energy at 0 K (Hartree): -421.794023
Internal energy at 298.15 K (Hartree): -421.787368
Enthalpy at 298.15 K (Hartree): -421.786424
Free energy at 298.15 K (Hartree): -421.824632
Heat capacity at 298.15 K (cal/mol K): 27.943
Atomization energy at 0 K (kcal/mol): -1716.4109349931
Atomization energy at 298.15 K (kcal/mol): -1727.3446518091
Atomization enthalpy at 298.15 K (kcal/mol): -1736.827567817
Atomization free energy at 298.15 K (kcal/mol): -1599.478397897