Molecule SMILES: OC1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.72448, 2.62274, 2.58496
Dipole moment mu (Debye): 1.3441
Isotropic polarizability alpha (Bohr^3): 53.55
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 571.3321
Zero-point vibrational energy (Hartree): 0.102997
Internal energy at 0 K (Hartree): -344.398797
Internal energy at 298.15 K (Hartree): -344.3936
Enthalpy at 298.15 K (Hartree): -344.392656
Free energy at 298.15 K (Hartree): -344.427423
Heat capacity at 298.15 K (cal/mol K): 21.179
Atomization energy at 0 K (kcal/mol): -1276.441784769
Atomization energy at 298.15 K (kcal/mol): -1284.734943713
Atomization enthalpy at 298.15 K (kcal/mol): -1291.847130719
Atomization free energy at 298.15 K (kcal/mol): -1189.890095908