Molecule SMILES: CC1CNC2=NNN=C12
Rotational constants A, B, C (GHz): 3.03678, 1.64042, 1.11557
Dipole moment mu (Debye): 1.799
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1061.0698
Zero-point vibrational energy (Hartree): 0.139828
Internal energy at 0 K (Hartree): -414.188076
Internal energy at 298.15 K (Hartree): -414.180522
Enthalpy at 298.15 K (Hartree): -414.179578
Free energy at 298.15 K (Hartree): -414.220021
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1641.932519292
Atomization energy at 298.15 K (kcal/mol): -1652.300850499
Atomization enthalpy at 298.15 K (kcal/mol): -1661.783766507
Atomization free energy at 298.15 K (kcal/mol): -1525.117953888