Molecule SMILES: COC1OCC=C1
Rotational constants A, B, C (GHz): 6.09771, 2.08735, 1.72623
Dipole moment mu (Debye): 0.8742
Isotropic polarizability alpha (Bohr^3): 59
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 744.1805
Zero-point vibrational energy (Hartree): 0.125089
Internal energy at 0 K (Hartree): -345.648365
Internal energy at 298.15 K (Hartree): -345.641555
Enthalpy at 298.15 K (Hartree): -345.640611
Free energy at 298.15 K (Hartree): -345.679359
Heat capacity at 298.15 K (cal/mol K): 24.232
Atomization energy at 0 K (kcal/mol): -1432.705330967
Atomization energy at 298.15 K (kcal/mol): -1441.763423382
Atomization enthalpy at 298.15 K (kcal/mol): -1450.061602398
Atomization free energy at 298.15 K (kcal/mol): -1334.268621646