Molecule SMILES: CC1=CC2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.74133, 1.48997, 1.1519
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1153.9323
Zero-point vibrational energy (Hartree): 0.181008
Internal energy at 0 K (Hartree): -387.072576
Internal energy at 298.15 K (Hartree): -387.063484
Enthalpy at 298.15 K (Hartree): -387.06254
Free energy at 298.15 K (Hartree): -387.105485
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -2027.1960624051
Atomization energy at 298.15 K (kcal/mol): -2040.1553782731
Atomization enthalpy at 298.15 K (kcal/mol): -2052.010278301
Atomization free energy at 298.15 K (kcal/mol): -1885.2208961371