Molecule SMILES: Cc1ncc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.20462, 1.40642, 0.98432
Dipole moment mu (Debye): 2.3211
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1157.6421
Zero-point vibrational energy (Hartree): 0.125764
Internal energy at 0 K (Hartree): -434.143777
Internal energy at 298.15 K (Hartree): -434.135475
Enthalpy at 298.15 K (Hartree): -434.13453
Free energy at 298.15 K (Hartree): -434.176824
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1626.405436596
Atomization energy at 298.15 K (kcal/mol): -1635.415838327
Atomization enthalpy at 298.15 K (kcal/mol): -1644.305130821
Atomization free energy at 298.15 K (kcal/mol): -1517.019950243