Molecule SMILES: Cc1cc(c(n1C)C)O
Rotational constants A, B, C (GHz): 2.38474, 1.52575, 0.94706
Dipole moment mu (Debye): 1.7669
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1258.2289
Zero-point vibrational energy (Hartree): 0.169203
Internal energy at 0 K (Hartree): -403.191645
Internal energy at 298.15 K (Hartree): -403.181212
Enthalpy at 298.15 K (Hartree): -403.180268
Free energy at 298.15 K (Hartree): -403.227218
Heat capacity at 298.15 K (cal/mol K): 37.002
Atomization energy at 0 K (kcal/mol): -1953.308760182
Atomization energy at 298.15 K (kcal/mol): -1964.5374062281
Atomization enthalpy at 298.15 K (kcal/mol): -1975.799310251
Atomization free energy at 298.15 K (kcal/mol): -1819.382651857