Molecule SMILES: CNC(C)(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.04067, 1.31223, 1.21136
Dipole moment mu (Debye): 1.8428
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1204.6319
Zero-point vibrational energy (Hartree): 0.166842
Internal energy at 0 K (Hartree): -440.301195
Internal energy at 298.15 K (Hartree): -440.290423
Enthalpy at 298.15 K (Hartree): -440.289478
Free energy at 298.15 K (Hartree): -440.337365
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -1885.3765183691
Atomization energy at 298.15 K (kcal/mol): -1896.391811355
Atomization enthalpy at 298.15 K (kcal/mol): -1907.653087869
Atomization free energy at 298.15 K (kcal/mol): -1751.569009245