Molecule SMILES: CC(C)c1cc([nH]c1)O
Rotational constants A, B, C (GHz): 3.86406, 0.95974, 0.81917
Dipole moment mu (Debye): 0.982
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1434.8206
Zero-point vibrational energy (Hartree): 0.17053
Internal energy at 0 K (Hartree): -403.190677
Internal energy at 298.15 K (Hartree): -403.181065
Enthalpy at 298.15 K (Hartree): -403.180121
Free energy at 298.15 K (Hartree): -403.225123
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -1952.70133147
Atomization energy at 298.15 K (kcal/mol): -1964.4451624051
Atomization enthalpy at 298.15 K (kcal/mol): -1975.707066428
Atomization free energy at 298.15 K (kcal/mol): -1818.0680205021