Molecule SMILES: NC1=CC(=N)N=CN=C1
Rotational constants A, B, C (GHz): 2.56283, 1.67312, 1.08472
Dipole moment mu (Debye): 4.4654
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.145
Electronic spatial extent r2 (Bohr^2): 1067.9705
Zero-point vibrational energy (Hartree): 0.114926
Internal energy at 0 K (Hartree): -412.997866
Internal energy at 298.15 K (Hartree): -412.990253
Enthalpy at 298.15 K (Hartree): -412.989309
Free energy at 298.15 K (Hartree): -413.029902
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1522.916652316
Atomization energy at 298.15 K (kcal/mol): -1531.470855004
Atomization enthalpy at 298.15 K (kcal/mol): -1539.767779002
Atomization free energy at 298.15 K (kcal/mol): -1419.530152003