Molecule SMILES: CNc1c(c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 3.05491, 1.22747, 0.92496
Dipole moment mu (Debye): 2.0482
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1244.4708
Zero-point vibrational energy (Hartree): 0.135727
Internal energy at 0 K (Hartree): -455.150437
Internal energy at 298.15 K (Hartree): -455.140873
Enthalpy at 298.15 K (Hartree): -455.139929
Free energy at 298.15 K (Hartree): -455.185029
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1642.5129651171
Atomization energy at 298.15 K (kcal/mol): -1651.620003234
Atomization enthalpy at 298.15 K (kcal/mol): -1661.102919242
Atomization free energy at 298.15 K (kcal/mol): -1527.46358253