Molecule SMILES: CCC(=O)NC(=O)CO
Rotational constants A, B, C (GHz): 5.12122, 0.70332, 0.62558
Dipole moment mu (Debye): 6.9151
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1757.5407
Zero-point vibrational energy (Hartree): 0.144188
Internal energy at 0 K (Hartree): -476.269725
Internal energy at 298.15 K (Hartree): -476.258958
Enthalpy at 298.15 K (Hartree): -476.258014
Free energy at 298.15 K (Hartree): -476.307881
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -1729.29557729
Atomization energy at 298.15 K (kcal/mol): -1738.5362748241
Atomization enthalpy at 298.15 K (kcal/mol): -1748.6121868371
Atomization free energy at 298.15 K (kcal/mol): -1609.84923914