Molecule SMILES: Cn1c(ncnc1=O)N
Rotational constants A, B, C (GHz): 2.48618, 1.97923, 1.11022
Dipole moment mu (Debye): 6.5683
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1016.7071
Zero-point vibrational energy (Hartree): 0.115067
Internal energy at 0 K (Hartree): -450.207273
Internal energy at 298.15 K (Hartree): -450.199392
Enthalpy at 298.15 K (Hartree): -450.198448
Free energy at 298.15 K (Hartree): -450.239624
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1517.645576716
Atomization energy at 298.15 K (kcal/mol): -1526.030979483
Atomization enthalpy at 298.15 K (kcal/mol): -1534.327903481
Atomization free energy at 298.15 K (kcal/mol): -1414.200718066