Molecule SMILES: CNc1c(cc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.7583, 1.22233, 0.89824
Dipole moment mu (Debye): 1.7759
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1655
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1300.2171
Zero-point vibrational energy (Hartree): 0.147842
Internal energy at 0 K (Hartree): -435.27642
Internal energy at 298.15 K (Hartree): -435.266427
Enthalpy at 298.15 K (Hartree): -435.265483
Free energy at 298.15 K (Hartree): -435.311712
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1709.297492969
Atomization energy at 298.15 K (kcal/mol): -1719.023882469
Atomization enthalpy at 298.15 K (kcal/mol): -1729.099794482
Atomization free energy at 298.15 K (kcal/mol): -1587.949802549