Molecule SMILES: CC1(C)NC(=N)C(=O)C1
Rotational constants A, B, C (GHz): 2.69724, 1.32576, 1.10783
Dipole moment mu (Debye): 4.4473
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1174.2768
Zero-point vibrational energy (Hartree): 0.158917
Internal energy at 0 K (Hartree): -419.255924
Internal energy at 298.15 K (Hartree): -419.246971
Enthalpy at 298.15 K (Hartree): -419.246027
Free energy at 298.15 K (Hartree): -419.289435
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -1845.040239849
Atomization energy at 298.15 K (kcal/mol): -1856.308418962
Atomization enthalpy at 298.15 K (kcal/mol): -1866.97732698
Atomization free energy at 298.15 K (kcal/mol): -1716.1975819331