Molecule SMILES: OC1C=CCOC1C=O
Rotational constants A, B, C (GHz): 2.83299, 1.37309, 1.08184
Dipole moment mu (Debye): 4.0657
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1118.625
Zero-point vibrational energy (Hartree): 0.135068
Internal energy at 0 K (Hartree): -458.964165
Internal energy at 298.15 K (Hartree): -458.955738
Enthalpy at 298.15 K (Hartree): -458.954794
Free energy at 298.15 K (Hartree): -458.997511
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1686.5007185081
Atomization energy at 298.15 K (kcal/mol): -1696.321861867
Atomization enthalpy at 298.15 K (kcal/mol): -1705.804777875
Atomization free energy at 298.15 K (kcal/mol): -1571.029649873