Molecule SMILES: CC1CC1C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.07379, 1.05988, 0.93974
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1329.0013
Zero-point vibrational energy (Hartree): 0.15892
Internal energy at 0 K (Hartree): -419.229927
Internal energy at 298.15 K (Hartree): -419.220463
Enthalpy at 298.15 K (Hartree): -419.219519
Free energy at 298.15 K (Hartree): -419.264459
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1828.726888376
Atomization energy at 298.15 K (kcal/mol): -1839.6744103901
Atomization enthalpy at 298.15 K (kcal/mol): -1850.343318408
Atomization free energy at 298.15 K (kcal/mol): -1700.524917149