Molecule SMILES: CNc1c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 2.00352, 1.77188, 0.99337
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1164.029
Zero-point vibrational energy (Hartree): 0.135887
Internal energy at 0 K (Hartree): -455.155167
Internal energy at 298.15 K (Hartree): -455.145725
Enthalpy at 298.15 K (Hartree): -455.144781
Free energy at 298.15 K (Hartree): -455.189115
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -1645.481082687
Atomization energy at 298.15 K (kcal/mol): -1654.664676902
Atomization enthalpy at 298.15 K (kcal/mol): -1664.14759291
Atomization free energy at 298.15 K (kcal/mol): -1530.027584304