Molecule SMILES: OC12C=CC3OC1C23O
Rotational constants A, B, C (GHz): 2.42674, 1.99327, 1.6047
Dipole moment mu (Debye): 1.925
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 876.6389
Zero-point vibrational energy (Hartree): 0.111236
Internal energy at 0 K (Hartree): -457.695821
Internal energy at 298.15 K (Hartree): -457.688319
Enthalpy at 298.15 K (Hartree): -457.687375
Free energy at 298.15 K (Hartree): -457.727264
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1518.4550633261
Atomization energy at 298.15 K (kcal/mol): -1527.079547022
Atomization enthalpy at 298.15 K (kcal/mol): -1535.37647102
Atomization free energy at 298.15 K (kcal/mol): -1415.1608068361