Molecule SMILES: C1NC11C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.85478, 1.76158, 1.37697
Dipole moment mu (Debye): 2.2348
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 969.8206
Zero-point vibrational energy (Hartree): 0.150655
Internal energy at 0 K (Hartree): -398.03956
Internal energy at 298.15 K (Hartree): -398.032675
Enthalpy at 298.15 K (Hartree): -398.031731
Free energy at 298.15 K (Hartree): -398.070625
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1697.341563992
Atomization energy at 298.15 K (kcal/mol): -1709.018878973
Atomization enthalpy at 298.15 K (kcal/mol): -1719.094790986
Atomization free energy at 298.15 K (kcal/mol): -1573.597416701