Molecule SMILES: CC1CC(=O)C(N)=N1
Rotational constants A, B, C (GHz): 3.53805, 1.78237, 1.26626
Dipole moment mu (Debye): 0.7204
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 952.3798
Zero-point vibrational energy (Hartree): 0.131122
Internal energy at 0 K (Hartree): -379.971466
Internal energy at 298.15 K (Hartree): -379.963679
Enthalpy at 298.15 K (Hartree): -379.962735
Free energy at 298.15 K (Hartree): -380.003533
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1570.7309555891
Atomization energy at 298.15 K (kcal/mol): -1580.0645244551
Atomization enthalpy at 298.15 K (kcal/mol): -1588.955071967
Atomization free energy at 298.15 K (kcal/mol): -1463.480254854