Molecule SMILES: C1NC1C1=NNN=C1
Rotational constants A, B, C (GHz): 6.3479, 1.4199, 1.26258
Dipole moment mu (Debye): 1.7409
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 928.5911
Zero-point vibrational energy (Hartree): 0.110874
Internal energy at 0 K (Hartree): -374.875938
Internal energy at 298.15 K (Hartree): -374.869474
Enthalpy at 298.15 K (Hartree): -374.86853
Free energy at 298.15 K (Hartree): -374.90722
Heat capacity at 298.15 K (cal/mol K): 23.611
Atomization energy at 0 K (kcal/mol): -1350.253785912
Atomization energy at 298.15 K (kcal/mol): -1358.639816188
Atomization enthalpy at 298.15 K (kcal/mol): -1366.34437169
Atomization free energy at 298.15 K (kcal/mol): -1255.521262218