Molecule SMILES: Cc1noc2n1nnn2
Rotational constants A, B, C (GHz): 3.53813, 1.79392, 1.19927
Dipole moment mu (Debye): 4.8633
Isotropic polarizability alpha (Bohr^3): 60.98
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 925.7898
Zero-point vibrational energy (Hartree): 0.078592
Internal energy at 0 K (Hartree): -464.924785
Internal energy at 298.15 K (Hartree): -464.918261
Enthalpy at 298.15 K (Hartree): -464.917317
Free energy at 298.15 K (Hartree): -464.955889
Heat capacity at 298.15 K (cal/mol K): 23.886
Atomization energy at 0 K (kcal/mol): -1192.120262894
Atomization energy at 298.15 K (kcal/mol): -1198.690909633
Atomization enthalpy at 298.15 K (kcal/mol): -1205.208845616
Atomization free energy at 298.15 K (kcal/mol): -1107.6412362601