Molecule SMILES: C1NC2C1N1N=CN=C21
Rotational constants A, B, C (GHz): 4.05734, 1.63419, 1.40993
Dipole moment mu (Debye): 2.4286
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 900.55
Zero-point vibrational energy (Hartree): 0.117285
Internal energy at 0 K (Hartree): -412.937132
Internal energy at 298.15 K (Hartree): -412.930959
Enthalpy at 298.15 K (Hartree): -412.930015
Free energy at 298.15 K (Hartree): -412.967913
Heat capacity at 298.15 K (cal/mol K): 23.944
Atomization energy at 0 K (kcal/mol): -1484.80552071
Atomization energy at 298.15 K (kcal/mol): -1494.263336358
Atomization enthalpy at 298.15 K (kcal/mol): -1502.560260356
Atomization free energy at 298.15 K (kcal/mol): -1380.631496602