Molecule SMILES: CC1CNC2=CN=NN12
Rotational constants A, B, C (GHz): 3.00491, 1.73697, 1.15246
Dipole moment mu (Debye): 5.738
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1033.5406
Zero-point vibrational energy (Hartree): 0.139633
Internal energy at 0 K (Hartree): -414.185943
Internal energy at 298.15 K (Hartree): -414.178642
Enthalpy at 298.15 K (Hartree): -414.177697
Free energy at 298.15 K (Hartree): -414.217736
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1640.594042595
Atomization energy at 298.15 K (kcal/mol): -1651.1211335791
Atomization enthalpy at 298.15 K (kcal/mol): -1660.603422078
Atomization free energy at 298.15 K (kcal/mol): -1523.684095823