Molecule SMILES: O=C1OC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.76025, 1.87833, 1.60608
Dipole moment mu (Debye): 3.466
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 870.5176
Zero-point vibrational energy (Hartree): 0.115176
Internal energy at 0 K (Hartree): -457.807467
Internal energy at 298.15 K (Hartree): -457.801103
Enthalpy at 298.15 K (Hartree): -457.800159
Free energy at 298.15 K (Hartree): -457.838175
Heat capacity at 298.15 K (cal/mol K): 25.473
Atomization energy at 0 K (kcal/mol): -1588.51393314
Atomization energy at 298.15 K (kcal/mol): -1597.852522078
Atomization enthalpy at 298.15 K (kcal/mol): -1606.149446076
Atomization free energy at 298.15 K (kcal/mol): -1484.758457535