Molecule SMILES: CC1CN(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.35885, 1.10072, 0.86393
Dipole moment mu (Debye): 3.8679
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1309.4988
Zero-point vibrational energy (Hartree): 0.147331
Internal energy at 0 K (Hartree): -439.143235
Internal energy at 298.15 K (Hartree): -439.13442
Enthalpy at 298.15 K (Hartree): -439.133475
Free energy at 298.15 K (Hartree): -439.177438
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1786.597816643
Atomization energy at 298.15 K (kcal/mol): -1797.064039254
Atomization enthalpy at 298.15 K (kcal/mol): -1807.139323758
Atomization free energy at 298.15 K (kcal/mol): -1664.926959088