Molecule SMILES: O=C1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.79499, 2.27295, 2.03529
Dipole moment mu (Debye): 2.6419
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 703.9554
Zero-point vibrational energy (Hartree): 0.109036
Internal energy at 0 K (Hartree): -382.549058
Internal energy at 298.15 K (Hartree): -382.543352
Enthalpy at 298.15 K (Hartree): -382.542408
Free energy at 298.15 K (Hartree): -382.57874
Heat capacity at 298.15 K (cal/mol K): 23.049
Atomization energy at 0 K (kcal/mol): -1466.88386367
Atomization energy at 298.15 K (kcal/mol): -1475.746800786
Atomization enthalpy at 298.15 K (kcal/mol): -1483.451356288
Atomization free energy at 298.15 K (kcal/mol): -1371.867705908