Molecule SMILES: C#CC12CC1NC=N2
Rotational constants A, B, C (GHz): 4.69731, 1.78062, 1.53176
Dipole moment mu (Debye): 3.2729
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 824.1911
Zero-point vibrational energy (Hartree): 0.107678
Internal energy at 0 K (Hartree): -341.540125
Internal energy at 298.15 K (Hartree): -341.533379
Enthalpy at 298.15 K (Hartree): -341.532435
Free energy at 298.15 K (Hartree): -341.57064
Heat capacity at 298.15 K (cal/mol K): 26.577
Atomization energy at 0 K (kcal/mol): -1437.079068697
Atomization energy at 298.15 K (kcal/mol): -1445.2893964531
Atomization enthalpy at 298.15 K (kcal/mol): -1452.993951955
Atomization free energy at 298.15 K (kcal/mol): -1342.4814594381