Molecule SMILES: CC1CC1C1=NNN=N1
Rotational constants A, B, C (GHz): 3.78492, 1.15045, 1.05494
Dipole moment mu (Debye): 1.7425
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1174.3011
Zero-point vibrational energy (Hartree): 0.138089
Internal energy at 0 K (Hartree): -414.169171
Internal energy at 298.15 K (Hartree): -414.161364
Enthalpy at 298.15 K (Hartree): -414.16042
Free energy at 298.15 K (Hartree): -414.202054
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1630.069461647
Atomization energy at 298.15 K (kcal/mol): -1640.279033077
Atomization enthalpy at 298.15 K (kcal/mol): -1649.761949085
Atomization free energy at 298.15 K (kcal/mol): -1513.843499685