Molecule SMILES: CC1=CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.47757, 1.83571, 1.38932
Dipole moment mu (Debye): 2.0472
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 934.2991
Zero-point vibrational energy (Hartree): 0.15434
Internal energy at 0 K (Hartree): -347.803438
Internal energy at 298.15 K (Hartree): -347.795831
Enthalpy at 298.15 K (Hartree): -347.794887
Free energy at 298.15 K (Hartree): -347.834921
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1762.5002160251
Atomization energy at 298.15 K (kcal/mol): -1773.7250970171
Atomization enthalpy at 298.15 K (kcal/mol): -1783.801636539
Atomization free energy at 298.15 K (kcal/mol): -1642.1283021001