Molecule SMILES: Cc1cnc([nH]c1=O)N
Rotational constants A, B, C (GHz): 3.21365, 1.39217, 0.97801
Dipole moment mu (Debye): 3.6719
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1158.5804
Zero-point vibrational energy (Hartree): 0.12647
Internal energy at 0 K (Hartree): -434.158195
Internal energy at 298.15 K (Hartree): -434.150016
Enthalpy at 298.15 K (Hartree): -434.149072
Free energy at 298.15 K (Hartree): -434.190752
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1635.452861358
Atomization energy at 298.15 K (kcal/mol): -1644.540446696
Atomization enthalpy at 298.15 K (kcal/mol): -1653.430366699
Atomization free energy at 298.15 K (kcal/mol): -1525.759895595