Molecule SMILES: C1NC11C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.15952, 2.0487, 1.31882
Dipole moment mu (Debye): 0.3157
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1002.4772
Zero-point vibrational energy (Hartree): 0.148801
Internal energy at 0 K (Hartree): -398.010382
Internal energy at 298.15 K (Hartree): -398.002845
Enthalpy at 298.15 K (Hartree): -398.001901
Free energy at 298.15 K (Hartree): -398.042236
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1679.03210639
Atomization energy at 298.15 K (kcal/mol): -1690.300285503
Atomization enthalpy at 298.15 K (kcal/mol): -1700.376197516
Atomization free energy at 298.15 K (kcal/mol): -1555.7830637