Molecule SMILES: CC(C)c1cc[nH]c1O
Rotational constants A, B, C (GHz): 2.52023, 1.2473, 1.0189
Dipole moment mu (Debye): 0.8245
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1267.955
Zero-point vibrational energy (Hartree): 0.170325
Internal energy at 0 K (Hartree): -403.190139
Internal energy at 298.15 K (Hartree): -403.180411
Enthalpy at 298.15 K (Hartree): -403.179467
Free energy at 298.15 K (Hartree): -403.224903
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -1952.3637316281
Atomization energy at 298.15 K (kcal/mol): -1964.0347715191
Atomization enthalpy at 298.15 K (kcal/mol): -1975.296675542
Atomization free energy at 298.15 K (kcal/mol): -1817.929968522