Molecule SMILES: CC(=NC)N(C)C=O
Rotational constants A, B, C (GHz): 4.2585, 1.27942, 1.00229
Dipole moment mu (Debye): 3.467
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1161.7384
Zero-point vibrational energy (Hartree): 0.151843
Internal energy at 0 K (Hartree): -381.151768
Internal energy at 298.15 K (Hartree): -381.142116
Enthalpy at 298.15 K (Hartree): -381.141171
Free energy at 298.15 K (Hartree): -381.186936
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1683.529463393
Atomization energy at 298.15 K (kcal/mol): -1693.469833462
Atomization enthalpy at 298.15 K (kcal/mol): -1703.545745475
Atomization free energy at 298.15 K (kcal/mol): -1564.853706295