Molecule SMILES: C1C2OC1C=C2
Rotational constants A, B, C (GHz): 6.23406, 4.83811, 4.45696
Dipole moment mu (Debye): 1.7949
Isotropic polarizability alpha (Bohr^3): 49.13
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 397.1306
Zero-point vibrational energy (Hartree): 0.098138
Internal energy at 0 K (Hartree): -269.175627
Internal energy at 298.15 K (Hartree): -269.171364
Enthalpy at 298.15 K (Hartree): -269.17042
Free energy at 298.15 K (Hartree): -269.20288
Heat capacity at 298.15 K (cal/mol K): 17.166
Atomization energy at 0 K (kcal/mol): -1176.92450495
Atomization energy at 298.15 K (kcal/mol): -1184.915204556
Atomization enthalpy at 298.15 K (kcal/mol): -1191.435023066
Atomization free energy at 298.15 K (kcal/mol): -1098.894388309