Molecule SMILES: C1CC1C12CC=CC1O2
Rotational constants A, B, C (GHz): 4.14399, 1.24875, 1.09918
Dipole moment mu (Debye): 1.7345
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1143.8426
Zero-point vibrational energy (Hartree): 0.159963
Internal energy at 0 K (Hartree): -385.867342
Internal energy at 298.15 K (Hartree): -385.859691
Enthalpy at 298.15 K (Hartree): -385.858747
Free energy at 298.15 K (Hartree): -385.899577
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1898.7525002131
Atomization energy at 298.15 K (kcal/mol): -1910.8389510621
Atomization enthalpy at 298.15 K (kcal/mol): -1921.50785908
Atomization free energy at 298.15 K (kcal/mol): -1769.7253546511