Molecule SMILES: CC1C=CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.05602, 1.34126, 1.06759
Dipole moment mu (Debye): 1.7904
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1188.9006
Zero-point vibrational energy (Hartree): 0.183807
Internal energy at 0 K (Hartree): -387.093665
Internal energy at 298.15 K (Hartree): -387.085179
Enthalpy at 298.15 K (Hartree): -387.084235
Free energy at 298.15 K (Hartree): -387.126361
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -2040.429599706
Atomization energy at 298.15 K (kcal/mol): -2053.7691860281
Atomization enthalpy at 298.15 K (kcal/mol): -2065.624086056
Atomization free energy at 298.15 K (kcal/mol): -1898.320774021