Molecule SMILES: CC(C)(c1cc[nH]c1)O
Rotational constants A, B, C (GHz): 3.15246, 1.18139, 1.045
Dipole moment mu (Debye): 3.2912
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1229.2106
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -403.190776
Internal energy at 298.15 K (Hartree): -403.18148
Enthalpy at 298.15 K (Hartree): -403.180535
Free energy at 298.15 K (Hartree): -403.22469
Heat capacity at 298.15 K (cal/mol K): 35.973
Atomization energy at 0 K (kcal/mol): -1952.7634548611
Atomization energy at 298.15 K (kcal/mol): -1964.7055786401
Atomization enthalpy at 298.15 K (kcal/mol): -1975.966855154
Atomization free energy at 298.15 K (kcal/mol): -1817.796309105