Molecule SMILES: C1C2CCC3=NC=C1N23
Rotational constants A, B, C (GHz): 2.72041, 2.451, 1.50301
Dipole moment mu (Debye): 3.5344
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 869.3242
Zero-point vibrational energy (Hartree): 0.140282
Internal energy at 0 K (Hartree): -380.835686
Internal energy at 298.15 K (Hartree): -380.829505
Enthalpy at 298.15 K (Hartree): -380.82856
Free energy at 298.15 K (Hartree): -380.865942
Heat capacity at 298.15 K (cal/mol K): 25.672
Atomization energy at 0 K (kcal/mol): -1718.355585384
Atomization energy at 298.15 K (kcal/mol): -1729.586741466
Atomization enthalpy at 298.15 K (kcal/mol): -1739.069029965
Atomization free energy at 298.15 K (kcal/mol): -1601.0973711171