Molecule SMILES: C1OC2C3OC12CC=C3
Rotational constants A, B, C (GHz): 3.05901, 1.78244, 1.59258
Dipole moment mu (Debye): 0.71
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 896.6999
Zero-point vibrational energy (Hartree): 0.136486
Internal energy at 0 K (Hartree): -421.682557
Internal energy at 298.15 K (Hartree): -421.675915
Enthalpy at 298.15 K (Hartree): -421.674971
Free energy at 298.15 K (Hartree): -421.713122
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1646.465016799
Atomization energy at 298.15 K (kcal/mol): -1657.406891232
Atomization enthalpy at 298.15 K (kcal/mol): -1666.8898072401
Atomization free energy at 298.15 K (kcal/mol): -1529.5048693071