Molecule SMILES: O=C1CC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.57855, 1.86078, 1.5533
Dipole moment mu (Debye): 2.006
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 918.5119
Zero-point vibrational energy (Hartree): 0.138228
Internal energy at 0 K (Hartree): -421.859617
Internal energy at 298.15 K (Hartree): -421.852838
Enthalpy at 298.15 K (Hartree): -421.851894
Free energy at 298.15 K (Hartree): -421.890698
Heat capacity at 298.15 K (cal/mol K): 27.531
Atomization energy at 0 K (kcal/mol): -1757.5717603391
Atomization energy at 298.15 K (kcal/mol): -1768.427666039
Atomization enthalpy at 298.15 K (kcal/mol): -1777.910582047
Atomization free energy at 298.15 K (kcal/mol): -1640.935407491