Molecule SMILES: CC(C)CN(C=N)C=O
Rotational constants A, B, C (GHz): 2.7226, 0.94526, 0.82596
Dipole moment mu (Debye): 5.3867
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1494.7922
Zero-point vibrational energy (Hartree): 0.180586
Internal energy at 0 K (Hartree): -420.432239
Internal energy at 298.15 K (Hartree): -420.421657
Enthalpy at 298.15 K (Hartree): -420.420712
Free energy at 298.15 K (Hartree): -420.468703
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -1955.33686927
Atomization energy at 298.15 K (kcal/mol): -1967.35994171
Atomization enthalpy at 298.15 K (kcal/mol): -1979.214214229
Atomization free energy at 298.15 K (kcal/mol): -1814.976283659