Molecule SMILES: O=C1OC2CCC2=C1
Rotational constants A, B, C (GHz): 5.55166, 1.7355, 1.43837
Dipole moment mu (Debye): 5.1423
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 833.7315
Zero-point vibrational energy (Hartree): 0.108878
Internal energy at 0 K (Hartree): -382.55754
Internal energy at 298.15 K (Hartree): -382.55152
Enthalpy at 298.15 K (Hartree): -382.550576
Free energy at 298.15 K (Hartree): -382.587642
Heat capacity at 298.15 K (cal/mol K): 23.484
Atomization energy at 0 K (kcal/mol): -1472.2063950081
Atomization energy at 298.15 K (kcal/mol): -1480.872294298
Atomization enthalpy at 298.15 K (kcal/mol): -1488.5768498
Atomization free energy at 298.15 K (kcal/mol): -1377.453791026