Molecule SMILES: CC1C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.96858, 2.58924, 1.80715
Dipole moment mu (Debye): 2.4679
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 796.6285
Zero-point vibrational energy (Hartree): 0.156424
Internal energy at 0 K (Hartree): -343.933695
Internal energy at 298.15 K (Hartree): -343.926988
Enthalpy at 298.15 K (Hartree): -343.926043
Free energy at 298.15 K (Hartree): -343.964174
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1683.362545999
Atomization energy at 298.15 K (kcal/mol): -1695.151557582
Atomization enthalpy at 298.15 K (kcal/mol): -1705.227469595
Atomization free energy at 298.15 K (kcal/mol): -1562.000422872