Molecule SMILES: C1NC11C2NC1C1NC21
Rotational constants A, B, C (GHz): 3.01057, 1.86945, 1.51189
Dipole moment mu (Debye): 2.7341
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 915.0639
Zero-point vibrational energy (Hartree): 0.151077
Internal energy at 0 K (Hartree): -398.013719
Internal energy at 298.15 K (Hartree): -398.007189
Enthalpy at 298.15 K (Hartree): -398.006244
Free energy at 298.15 K (Hartree): -398.044233
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1681.126103923
Atomization energy at 298.15 K (kcal/mol): -1693.026184599
Atomization enthalpy at 298.15 K (kcal/mol): -1703.101469103
Atomization free energy at 298.15 K (kcal/mol): -1557.036199173