Molecule SMILES: COC1OCC=C1C=O
Rotational constants A, B, C (GHz): 2.0266, 1.6635, 0.99174
Dipole moment mu (Debye): 3.1062
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1185.7846
Zero-point vibrational energy (Hartree): 0.134468
Internal energy at 0 K (Hartree): -458.969373
Internal energy at 298.15 K (Hartree): -458.960549
Enthalpy at 298.15 K (Hartree): -458.959605
Free energy at 298.15 K (Hartree): -459.003564
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1689.7687853801
Atomization energy at 298.15 K (kcal/mol): -1699.3408076661
Atomization enthalpy at 298.15 K (kcal/mol): -1708.823723674
Atomization free energy at 298.15 K (kcal/mol): -1574.82796185