Molecule SMILES: CC12NC1CC1NC21C
Rotational constants A, B, C (GHz): 2.17114, 2.03057, 1.34109
Dipole moment mu (Debye): 2.7118
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1047.1684
Zero-point vibrational energy (Hartree): 0.183667
Internal energy at 0 K (Hartree): -383.23191
Internal energy at 298.15 K (Hartree): -383.223627
Enthalpy at 298.15 K (Hartree): -383.222683
Free energy at 298.15 K (Hartree): -383.263969
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1966.3044715721
Atomization energy at 298.15 K (kcal/mol): -1979.7708147121
Atomization enthalpy at 298.15 K (kcal/mol): -1991.62571474
Atomization free energy at 298.15 K (kcal/mol): -1823.435732488