Molecule SMILES: CCC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.27548, 1.3842, 0.94656
Dipole moment mu (Debye): 1.7243
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1257.1332
Zero-point vibrational energy (Hartree): 0.145212
Internal energy at 0 K (Hartree): -439.093039
Internal energy at 298.15 K (Hartree): -439.083514
Enthalpy at 298.15 K (Hartree): -439.08257
Free energy at 298.15 K (Hartree): -439.128069
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1755.099374879
Atomization energy at 298.15 K (kcal/mol): -1765.1200661
Atomization enthalpy at 298.15 K (kcal/mol): -1775.195978113
Atomization free energy at 298.15 K (kcal/mol): -1633.947467267