Molecule SMILES: CC(C=O)(C=O)NC=O
Rotational constants A, B, C (GHz): 2.03417, 1.5093, 1.10928
Dipole moment mu (Debye): 2.648
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1121.0707
Zero-point vibrational energy (Hartree): 0.120729
Internal energy at 0 K (Hartree): -475.064715
Internal energy at 298.15 K (Hartree): -475.05517
Enthalpy at 298.15 K (Hartree): -475.054226
Free energy at 298.15 K (Hartree): -475.099341
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1600.992577114
Atomization energy at 298.15 K (kcal/mol): -1609.222985158
Atomization enthalpy at 298.15 K (kcal/mol): -1618.1129051611
Atomization free energy at 298.15 K (kcal/mol): -1492.702093966