Molecule SMILES: O=C1CC2OCC2=C1
Rotational constants A, B, C (GHz): 5.58036, 1.65379, 1.3522
Dipole moment mu (Debye): 2.7871
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 858.4826
Zero-point vibrational energy (Hartree): 0.108032
Internal energy at 0 K (Hartree): -382.526091
Internal energy at 298.15 K (Hartree): -382.519846
Enthalpy at 298.15 K (Hartree): -382.518902
Free energy at 298.15 K (Hartree): -382.556535
Heat capacity at 298.15 K (cal/mol K): 23.929
Atomization energy at 0 K (kcal/mol): -1452.4718644671
Atomization energy at 298.15 K (kcal/mol): -1460.996574232
Atomization enthalpy at 298.15 K (kcal/mol): -1468.701129734
Atomization free energy at 298.15 K (kcal/mol): -1357.933868563