Molecule SMILES: CC1NC(C)(C=O)C1=O
Rotational constants A, B, C (GHz): 2.59682, 1.20502, 1.14251
Dipole moment mu (Debye): 4.141
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1190.7488
Zero-point vibrational energy (Hartree): 0.144303
Internal energy at 0 K (Hartree): -439.094247
Internal energy at 298.15 K (Hartree): -439.084534
Enthalpy at 298.15 K (Hartree): -439.08359
Free energy at 298.15 K (Hartree): -439.129136
Heat capacity at 298.15 K (cal/mol K): 34.542
Atomization energy at 0 K (kcal/mol): -1755.857405751
Atomization energy at 298.15 K (kcal/mol): -1765.7601252801
Atomization enthalpy at 298.15 K (kcal/mol): -1775.836037293
Atomization free energy at 298.15 K (kcal/mol): -1634.6170193701