Molecule SMILES: C1C2C=CC3COC3C12
Rotational constants A, B, C (GHz): 2.75604, 1.86324, 1.35074
Dipole moment mu (Debye): 1.4806
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 983.7645
Zero-point vibrational energy (Hartree): 0.162477
Internal energy at 0 K (Hartree): -385.870584
Internal energy at 298.15 K (Hartree): -385.863578
Enthalpy at 298.15 K (Hartree): -385.862633
Free energy at 298.15 K (Hartree): -385.902152
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1900.7868843911
Atomization energy at 298.15 K (kcal/mol): -1913.2780785451
Atomization enthalpy at 298.15 K (kcal/mol): -1923.946359054
Atomization free energy at 298.15 K (kcal/mol): -1771.3411903261