Molecule SMILES: CC1(C)C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.51243, 1.49013, 1.27395
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1113.1899
Zero-point vibrational energy (Hartree): 0.182342
Internal energy at 0 K (Hartree): -387.086798
Internal energy at 298.15 K (Hartree): -387.077946
Enthalpy at 298.15 K (Hartree): -387.077002
Free energy at 298.15 K (Hartree): -387.119457
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -2036.1204954031
Atomization energy at 298.15 K (kcal/mol): -2049.2304134311
Atomization enthalpy at 298.15 K (kcal/mol): -2061.085313459
Atomization free energy at 298.15 K (kcal/mol): -1893.9884518851