Molecule SMILES: CC1CCC(=O)C(N)=N1
Rotational constants A, B, C (GHz): 2.75875, 1.38068, 0.96652
Dipole moment mu (Debye): 0.9914
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1224.4359
Zero-point vibrational energy (Hartree): 0.160151
Internal energy at 0 K (Hartree): -419.25807
Internal energy at 298.15 K (Hartree): -419.24933
Enthalpy at 298.15 K (Hartree): -419.248386
Free energy at 298.15 K (Hartree): -419.2912
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1846.386874163
Atomization energy at 298.15 K (kcal/mol): -1857.7887126931
Atomization enthalpy at 298.15 K (kcal/mol): -1868.457620711
Atomization free energy at 298.15 K (kcal/mol): -1717.3051353181