Molecule SMILES: CC1=CC(O)CC2CC12
Rotational constants A, B, C (GHz): 2.30433, 1.50957, 0.99962
Dipole moment mu (Debye): 1.8109
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1233.6286
Zero-point vibrational energy (Hartree): 0.183411
Internal energy at 0 K (Hartree): -387.095509
Internal energy at 298.15 K (Hartree): -387.086817
Enthalpy at 298.15 K (Hartree): -387.085872
Free energy at 298.15 K (Hartree): -387.128519
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -2041.586726302
Atomization energy at 298.15 K (kcal/mol): -2054.7970457701
Atomization enthalpy at 298.15 K (kcal/mol): -2066.651318289
Atomization free energy at 298.15 K (kcal/mol): -1899.674938443