Molecule SMILES: CC1=CCC2OC2C1
Rotational constants A, B, C (GHz): 3.79686, 1.82175, 1.38991
Dipole moment mu (Debye): 1.8059
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 930.7568
Zero-point vibrational energy (Hartree): 0.154812
Internal energy at 0 K (Hartree): -347.811619
Internal energy at 298.15 K (Hartree): -347.80437
Enthalpy at 298.15 K (Hartree): -347.803426
Free energy at 298.15 K (Hartree): -347.842915
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1767.6338671541
Atomization energy at 298.15 K (kcal/mol): -1779.0833963681
Atomization enthalpy at 298.15 K (kcal/mol): -1789.15993589
Atomization free energy at 298.15 K (kcal/mol): -1647.1446090461