Molecule SMILES: CCC(=O)C1NC1CO
Rotational constants A, B, C (GHz): 3.61893, 0.81895, 0.75258
Dipole moment mu (Debye): 3.9318
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1584.1582
Zero-point vibrational energy (Hartree): 0.169186
Internal energy at 0 K (Hartree): -440.27217
Internal energy at 298.15 K (Hartree): -440.261969
Enthalpy at 298.15 K (Hartree): -440.261025
Free energy at 298.15 K (Hartree): -440.308657
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -1867.1630696441
Atomization energy at 298.15 K (kcal/mol): -1878.536670269
Atomization enthalpy at 298.15 K (kcal/mol): -1889.798574292
Atomization free energy at 298.15 K (kcal/mol): -1733.554480873