Molecule SMILES: C1C2CC1C1=C2NN=N1
Rotational constants A, B, C (GHz): 4.15399, 1.59044, 1.39348
Dipole moment mu (Debye): 4.9104
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 922.2511
Zero-point vibrational energy (Hartree): 0.129038
Internal energy at 0 K (Hartree): -396.876043
Internal energy at 298.15 K (Hartree): -396.870066
Enthalpy at 298.15 K (Hartree): -396.869121
Free energy at 298.15 K (Hartree): -396.906358
Heat capacity at 298.15 K (cal/mol K): 24.771
Atomization energy at 0 K (kcal/mol): -1595.075794753
Atomization energy at 298.15 K (kcal/mol): -1605.5457824181
Atomization enthalpy at 298.15 K (kcal/mol): -1614.435074912
Atomization free energy at 298.15 K (kcal/mol): -1484.2319774841