Molecule SMILES: CC1=CC(O)C2CCC12
Rotational constants A, B, C (GHz): 2.27864, 1.65566, 1.11581
Dipole moment mu (Debye): 1.9586
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1158.1653
Zero-point vibrational energy (Hartree): 0.183296
Internal energy at 0 K (Hartree): -387.095948
Internal energy at 298.15 K (Hartree): -387.087252
Enthalpy at 298.15 K (Hartree): -387.086308
Free energy at 298.15 K (Hartree): -387.129349
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2041.8622027531
Atomization energy at 298.15 K (kcal/mol): -2055.070012185
Atomization enthalpy at 298.15 K (kcal/mol): -2066.924912213
Atomization free energy at 298.15 K (kcal/mol): -1900.195770913