Molecule SMILES: C1CC2NC2C2NC12
Rotational constants A, B, C (GHz): 3.25749, 2.44088, 1.74028
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 798.8534
Zero-point vibrational energy (Hartree): 0.15809
Internal energy at 0 K (Hartree): -343.941713
Internal energy at 298.15 K (Hartree): -343.935434
Enthalpy at 298.15 K (Hartree): -343.93449
Free energy at 298.15 K (Hartree): -343.971751
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1688.393913161
Atomization energy at 298.15 K (kcal/mol): -1700.451498596
Atomization enthalpy at 298.15 K (kcal/mol): -1710.528038118
Atomization free energy at 298.15 K (kcal/mol): -1566.755058565