Molecule SMILES: Cc1cnc(c(n1)N)O
Rotational constants A, B, C (GHz): 3.15534, 1.42226, 0.98694
Dipole moment mu (Debye): 1.1709
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1154.3079
Zero-point vibrational energy (Hartree): 0.125702
Internal energy at 0 K (Hartree): -434.143541
Internal energy at 298.15 K (Hartree): -434.135355
Enthalpy at 298.15 K (Hartree): -434.134411
Free energy at 298.15 K (Hartree): -434.176055
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1626.2573444721
Atomization energy at 298.15 K (kcal/mol): -1635.340537247
Atomization enthalpy at 298.15 K (kcal/mol): -1644.23045725
Atomization free energy at 298.15 K (kcal/mol): -1516.537395822