Molecule SMILES: CC(C)CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.24152, 0.86584, 0.75022
Dipole moment mu (Debye): 1.9161
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1590.4864
Zero-point vibrational energy (Hartree): 0.180375
Internal energy at 0 K (Hartree): -420.447315
Internal energy at 298.15 K (Hartree): -420.436616
Enthalpy at 298.15 K (Hartree): -420.435672
Free energy at 298.15 K (Hartree): -420.483768
Heat capacity at 298.15 K (cal/mol K): 38.886
Atomization energy at 0 K (kcal/mol): -1964.7971949541
Atomization energy at 298.15 K (kcal/mol): -1976.7468488411
Atomization enthalpy at 298.15 K (kcal/mol): -1988.6017488691
Atomization free energy at 298.15 K (kcal/mol): -1824.4297067441