Molecule SMILES: N=C1NC=NC=NC1=N
Rotational constants A, B, C (GHz): 2.67818, 1.83618, 1.14965
Dipole moment mu (Debye): 2.3216
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 993.6474
Zero-point vibrational energy (Hartree): 0.104735
Internal energy at 0 K (Hartree): -429.070107
Internal energy at 298.15 K (Hartree): -429.06292
Enthalpy at 298.15 K (Hartree): -429.061976
Free energy at 298.15 K (Hartree): -429.102387
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1419.644358641
Atomization energy at 298.15 K (kcal/mol): -1427.57669991
Atomization enthalpy at 298.15 K (kcal/mol): -1435.280627903
Atomization free energy at 298.15 K (kcal/mol): -1322.788344491