Molecule SMILES: CC(C)(c1ccc[nH]1)O
Rotational constants A, B, C (GHz): 3.14387, 1.21518, 1.07389
Dipole moment mu (Debye): 0.8118
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1210.6849
Zero-point vibrational energy (Hartree): 0.170823
Internal energy at 0 K (Hartree): -403.194501
Internal energy at 298.15 K (Hartree): -403.185346
Enthalpy at 298.15 K (Hartree): -403.184402
Free energy at 298.15 K (Hartree): -403.228109
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1955.1009258861
Atomization energy at 298.15 K (kcal/mol): -1967.131528434
Atomization enthalpy at 298.15 K (kcal/mol): -1978.393432457
Atomization free energy at 298.15 K (kcal/mol): -1819.941762376