Molecule SMILES: Cc1cnc(=O)[nH]c1N
Rotational constants A, B, C (GHz): 3.10199, 1.4154, 0.9784
Dipole moment mu (Debye): 7.8177
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1152.0234
Zero-point vibrational energy (Hartree): 0.125954
Internal energy at 0 K (Hartree): -434.145337
Internal energy at 298.15 K (Hartree): -434.137082
Enthalpy at 298.15 K (Hartree): -434.136138
Free energy at 298.15 K (Hartree): -434.177947
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1627.384350636
Atomization energy at 298.15 K (kcal/mol): -1636.4242452901
Atomization enthalpy at 298.15 K (kcal/mol): -1645.314165293
Atomization free energy at 298.15 K (kcal/mol): -1517.72464285