Molecule SMILES: Cn1c(cc(n1)O)O
Rotational constants A, B, C (GHz): 3.99142, 1.77312, 1.23731
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 914.8855
Zero-point vibrational energy (Hartree): 0.107563
Internal energy at 0 K (Hartree): -415.878834
Internal energy at 298.15 K (Hartree): -415.871012
Enthalpy at 298.15 K (Hartree): -415.870068
Free energy at 298.15 K (Hartree): -415.911347
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1376.270309052
Atomization energy at 298.15 K (kcal/mol): -1383.804182106
Atomization enthalpy at 298.15 K (kcal/mol): -1391.508737608
Atomization free energy at 298.15 K (kcal/mol): -1282.414415431