Molecule SMILES: CC(CN(C)C=O)C=O
Rotational constants A, B, C (GHz): 2.9995, 0.83182, 0.76812
Dipole moment mu (Debye): 3.1357
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1541.6532
Zero-point vibrational energy (Hartree): 0.167982
Internal energy at 0 K (Hartree): -440.318902
Internal energy at 298.15 K (Hartree): -440.308257
Enthalpy at 298.15 K (Hartree): -440.307312
Free energy at 298.15 K (Hartree): -440.356083
Heat capacity at 298.15 K (cal/mol K): 36.367
Atomization energy at 0 K (kcal/mol): -1896.487820232
Atomization energy at 298.15 K (kcal/mol): -1907.5828068611
Atomization enthalpy at 298.15 K (kcal/mol): -1918.844083375
Atomization free energy at 298.15 K (kcal/mol): -1763.314722707