Molecule SMILES: OC1CCN(CC=O)C1
Rotational constants A, B, C (GHz): 4.42053, 0.80184, 0.74882
Dipole moment mu (Debye): 3.6105
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1523.6769
Zero-point vibrational energy (Hartree): 0.1701
Internal energy at 0 K (Hartree): -440.28406
Internal energy at 298.15 K (Hartree): -440.27474
Enthalpy at 298.15 K (Hartree): -440.273796
Free energy at 298.15 K (Hartree): -440.319629
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1874.6241516541
Atomization energy at 298.15 K (kcal/mol): -1886.5505877081
Atomization enthalpy at 298.15 K (kcal/mol): -1897.812491731
Atomization free energy at 298.15 K (kcal/mol): -1740.439509621