Molecule SMILES: CCC1CC2=NC=NN12
Rotational constants A, B, C (GHz): 3.42436, 1.33571, 1.02151
Dipole moment mu (Debye): 3.8198
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1171.639
Zero-point vibrational energy (Hartree): 0.149939
Internal energy at 0 K (Hartree): -398.124944
Internal energy at 298.15 K (Hartree): -398.117005
Enthalpy at 298.15 K (Hartree): -398.116061
Free energy at 298.15 K (Hartree): -398.158149
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1750.9207924481
Atomization energy at 298.15 K (kcal/mol): -1761.9367129431
Atomization enthalpy at 298.15 K (kcal/mol): -1772.012624956
Atomization free energy at 298.15 K (kcal/mol): -1628.519514417