Molecule SMILES: OC12CC=C3COC1C23
Rotational constants A, B, C (GHz): 3.13535, 1.79952, 1.38846
Dipole moment mu (Debye): 1.0656
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 931.5551
Zero-point vibrational energy (Hartree): 0.137055
Internal energy at 0 K (Hartree): -421.761024
Internal energy at 298.15 K (Hartree): -421.754139
Enthalpy at 298.15 K (Hartree): -421.753194
Free energy at 298.15 K (Hartree): -421.791776
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1695.7037655021
Atomization energy at 298.15 K (kcal/mol): -1706.493155248
Atomization enthalpy at 298.15 K (kcal/mol): -1715.975443747
Atomization free energy at 298.15 K (kcal/mol): -1578.8609621931