Molecule SMILES: OCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.86615, 1.53347, 1.46602
Dipole moment mu (Debye): 1.4295
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 890.7261
Zero-point vibrational energy (Hartree): 0.13093
Internal energy at 0 K (Hartree): -383.676093
Internal energy at 298.15 K (Hartree): -383.669197
Enthalpy at 298.15 K (Hartree): -383.668253
Free energy at 298.15 K (Hartree): -383.707268
Heat capacity at 298.15 K (cal/mol K): 26.633
Atomization energy at 0 K (kcal/mol): -1546.256849571
Atomization energy at 298.15 K (kcal/mol): -1556.1501564651
Atomization enthalpy at 298.15 K (kcal/mol): -1565.040703977
Atomization free energy at 298.15 K (kcal/mol): -1438.8066009741