Molecule SMILES: CC1C=CC2OC3C2C13
Rotational constants A, B, C (GHz): 2.62332, 1.94147, 1.53871
Dipole moment mu (Debye): 1.705
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 943.4914
Zero-point vibrational energy (Hartree): 0.161251
Internal energy at 0 K (Hartree): -385.857243
Internal energy at 298.15 K (Hartree): -385.850126
Enthalpy at 298.15 K (Hartree): -385.849182
Free energy at 298.15 K (Hartree): -385.888431
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1892.415286822
Atomization energy at 298.15 K (kcal/mol): -1904.8368274771
Atomization enthalpy at 298.15 K (kcal/mol): -1915.505735495
Atomization free energy at 298.15 K (kcal/mol): -1762.7311393371