Molecule SMILES: CCC(O)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.508, 0.86058, 0.7341
Dipole moment mu (Debye): 4.8329
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1533.5202
Zero-point vibrational energy (Hartree): 0.145397
Internal energy at 0 K (Hartree): -476.273893
Internal energy at 298.15 K (Hartree): -476.263899
Enthalpy at 298.15 K (Hartree): -476.262955
Free energy at 298.15 K (Hartree): -476.309762
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1731.9110348021
Atomization energy at 298.15 K (kcal/mol): -1741.636796793
Atomization enthalpy at 298.15 K (kcal/mol): -1751.712708806
Atomization free energy at 298.15 K (kcal/mol): -1611.0295835691