Molecule SMILES: O=CCC(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.96654, 0.97281, 0.81042
Dipole moment mu (Debye): 2.2414
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1402.7991
Zero-point vibrational energy (Hartree): 0.144787
Internal energy at 0 K (Hartree): -439.062072
Internal energy at 298.15 K (Hartree): -439.052361
Enthalpy at 298.15 K (Hartree): -439.051417
Free energy at 298.15 K (Hartree): -439.0988
Heat capacity at 298.15 K (cal/mol K): 33.062
Atomization energy at 0 K (kcal/mol): -1735.6673036761
Atomization energy at 298.15 K (kcal/mol): -1745.571278223
Atomization enthalpy at 298.15 K (kcal/mol): -1755.647190236
Atomization free energy at 298.15 K (kcal/mol): -1615.5809063461