Molecule SMILES: c1cc(nc(c1O)O)N
Rotational constants A, B, C (GHz): 3.18729, 1.40231, 0.97473
Dipole moment mu (Debye): 1.9557
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1130.2347
Zero-point vibrational energy (Hartree): 0.114515
Internal energy at 0 K (Hartree): -454.021809
Internal energy at 298.15 K (Hartree): -454.014017
Enthalpy at 298.15 K (Hartree): -454.013072
Free energy at 298.15 K (Hartree): -454.053583
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1562.1403573791
Atomization energy at 298.15 K (kcal/mol): -1570.582235956
Atomization enthalpy at 298.15 K (kcal/mol): -1578.878532445
Atomization free energy at 298.15 K (kcal/mol): -1458.693616202