Molecule SMILES: Cn1cc(c(n1)CO)O
Rotational constants A, B, C (GHz): 3.36544, 1.1854, 0.90874
Dipole moment mu (Debye): 1.9696
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1258.7048
Zero-point vibrational energy (Hartree): 0.136861
Internal energy at 0 K (Hartree): -455.156663
Internal energy at 298.15 K (Hartree): -455.14786
Enthalpy at 298.15 K (Hartree): -455.146916
Free energy at 298.15 K (Hartree): -455.190625
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1646.419836151
Atomization energy at 298.15 K (kcal/mol): -1656.004408617
Atomization enthalpy at 298.15 K (kcal/mol): -1665.487324625
Atomization free energy at 298.15 K (kcal/mol): -1530.975122894