Molecule SMILES: CCC(=O)NC=O
Rotational constants A, B, C (GHz): 7.94852, 1.43693, 1.23542
Dipole moment mu (Debye): 5.5391
Isotropic polarizability alpha (Bohr^3): 56.25
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 931.5737
Zero-point vibrational energy (Hartree): 0.111916
Internal energy at 0 K (Hartree): -361.769162
Internal energy at 298.15 K (Hartree): -361.761227
Enthalpy at 298.15 K (Hartree): -361.760283
Free energy at 298.15 K (Hartree): -361.8022
Heat capacity at 298.15 K (cal/mol K): 26.378
Atomization energy at 0 K (kcal/mol): -1359.902364296
Atomization energy at 298.15 K (kcal/mol): -1367.365328833
Atomization enthalpy at 298.15 K (kcal/mol): -1375.070511844
Atomization free energy at 298.15 K (kcal/mol): -1269.1256573381