Molecule SMILES: C1NC11C2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.52339, 1.78002, 1.56766
Dipole moment mu (Debye): 2.1969
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 871.7757
Zero-point vibrational energy (Hartree): 0.126927
Internal energy at 0 K (Hartree): -396.847548
Internal energy at 298.15 K (Hartree): -396.841273
Enthalpy at 298.15 K (Hartree): -396.840328
Free energy at 298.15 K (Hartree): -396.877971
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1577.1949257981
Atomization energy at 298.15 K (kcal/mol): -1587.4779157811
Atomization enthalpy at 298.15 K (kcal/mol): -1596.367208275
Atomization free energy at 298.15 K (kcal/mol): -1466.418879501