Molecule SMILES: CNc1cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.01777, 1.3779, 0.95157
Dipole moment mu (Debye): 5.6602
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1168.1705
Zero-point vibrational energy (Hartree): 0.11443
Internal energy at 0 K (Hartree): -450.170077
Internal energy at 298.15 K (Hartree): -450.161737
Enthalpy at 298.15 K (Hartree): -450.160793
Free energy at 298.15 K (Hartree): -450.204153
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1494.304751952
Atomization energy at 298.15 K (kcal/mol): -1502.402128088
Atomization enthalpy at 298.15 K (kcal/mol): -1510.699052086
Atomization free energy at 298.15 K (kcal/mol): -1391.942346327