Molecule SMILES: CC1=C(CC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.47037, 1.34, 0.87818
Dipole moment mu (Debye): 5.0771
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1247.963
Zero-point vibrational energy (Hartree): 0.123636
Internal energy at 0 K (Hartree): -437.962565
Internal energy at 298.15 K (Hartree): -437.954038
Enthalpy at 298.15 K (Hartree): -437.953094
Free energy at 298.15 K (Hartree): -437.995928
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1673.5683855271
Atomization energy at 298.15 K (kcal/mol): -1682.4382252421
Atomization enthalpy at 298.15 K (kcal/mol): -1691.3281452451
Atomization free energy at 298.15 K (kcal/mol): -1564.7413821841