Molecule SMILES: Cn1ncc(=O)c(n1)N
Rotational constants A, B, C (GHz): 3.27386, 1.4627, 1.01764
Dipole moment mu (Debye): 3.5987
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1105.8828
Zero-point vibrational energy (Hartree): 0.113729
Internal energy at 0 K (Hartree): -450.138024
Internal energy at 298.15 K (Hartree): -450.129766
Enthalpy at 298.15 K (Hartree): -450.128822
Free energy at 298.15 K (Hartree): -450.171032
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1474.191205975
Atomization energy at 298.15 K (kcal/mol): -1482.340037849
Atomization enthalpy at 298.15 K (kcal/mol): -1490.636961847
Atomization free energy at 298.15 K (kcal/mol): -1371.158620738