Molecule SMILES: C1CC2NC2C2NC2C1
Rotational constants A, B, C (GHz): 2.34727, 1.88059, 1.31552
Dipole moment mu (Debye): 2.2469
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1040.5115
Zero-point vibrational energy (Hartree): 0.187203
Internal energy at 0 K (Hartree): -383.224858
Internal energy at 298.15 K (Hartree): -383.217411
Enthalpy at 298.15 K (Hartree): -383.216467
Free energy at 298.15 K (Hartree): -383.256361
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1961.879278104
Atomization energy at 298.15 K (kcal/mol): -1975.8702187681
Atomization enthalpy at 298.15 K (kcal/mol): -1987.725118796
Atomization free energy at 298.15 K (kcal/mol): -1818.6616440161