Molecule SMILES: C1C2CCC3=C2N1C=N3
Rotational constants A, B, C (GHz): 2.93029, 2.25929, 1.46748
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 880.4817
Zero-point vibrational energy (Hartree): 0.139843
Internal energy at 0 K (Hartree): -380.824661
Internal energy at 298.15 K (Hartree): -380.818314
Enthalpy at 298.15 K (Hartree): -380.81737
Free energy at 298.15 K (Hartree): -380.855244
Heat capacity at 298.15 K (cal/mol K): 25.894
Atomization energy at 0 K (kcal/mol): -1711.4372986591
Atomization energy at 298.15 K (kcal/mol): -1722.5642882471
Atomization enthalpy at 298.15 K (kcal/mol): -1732.047204255
Atomization free energy at 298.15 K (kcal/mol): -1594.3842798351