Molecule SMILES: CC(=NC)N(C)C(=O)C
Rotational constants A, B, C (GHz): 3.00456, 1.10431, 0.84847
Dipole moment mu (Debye): 1.8822
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1416.4336
Zero-point vibrational energy (Hartree): 0.179549
Internal energy at 0 K (Hartree): -420.442689
Internal energy at 298.15 K (Hartree): -420.431657
Enthalpy at 298.15 K (Hartree): -420.430713
Free energy at 298.15 K (Hartree): -420.479376
Heat capacity at 298.15 K (cal/mol K): 38.545
Atomization energy at 0 K (kcal/mol): -1961.89433832
Atomization energy at 298.15 K (kcal/mol): -1973.63503171
Atomization enthalpy at 298.15 K (kcal/mol): -1985.489931738
Atomization free energy at 298.15 K (kcal/mol): -1821.673687216