Molecule SMILES: C1C=C2C3OC4C3C1C24
Rotational constants A, B, C (GHz): 3.91063, 1.93462, 1.66689
Dipole moment mu (Debye): 2.1808
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 830.012
Zero-point vibrational energy (Hartree): 0.138308
Internal energy at 0 K (Hartree): -384.576225
Internal energy at 298.15 K (Hartree): -384.570605
Enthalpy at 298.15 K (Hartree): -384.569661
Free energy at 298.15 K (Hartree): -384.605755
Heat capacity at 298.15 K (cal/mol K): 25.108
Atomization energy at 0 K (kcal/mol): -1716.4165825741
Atomization energy at 298.15 K (kcal/mol): -1728.0003987141
Atomization enthalpy at 298.15 K (kcal/mol): -1737.483314722
Atomization free energy at 298.15 K (kcal/mol): -1599.062986939