Molecule SMILES: Cc1ncc(=NC)[nH]n1
Rotational constants A, B, C (GHz): 4.93467, 1.05807, 0.88082
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1311.042
Zero-point vibrational energy (Hartree): 0.136417
Internal energy at 0 K (Hartree): -414.196517
Internal energy at 298.15 K (Hartree): -414.187931
Enthalpy at 298.15 K (Hartree): -414.186987
Free energy at 298.15 K (Hartree): -414.229771
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1647.229322761
Atomization energy at 298.15 K (kcal/mol): -1656.95006468
Atomization enthalpy at 298.15 K (kcal/mol): -1666.432980688
Atomization free energy at 298.15 K (kcal/mol): -1531.236166638