Molecule SMILES: C1C=CCC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.63952, 1.53796, 1.0644
Dipole moment mu (Debye): 2.8939
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1124.0801
Zero-point vibrational energy (Hartree): 0.150266
Internal energy at 0 K (Hartree): -401.982876
Internal energy at 298.15 K (Hartree): -401.974936
Enthalpy at 298.15 K (Hartree): -401.973992
Free energy at 298.15 K (Hartree): -402.015649
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1822.646953675
Atomization energy at 298.15 K (kcal/mol): -1833.6628741701
Atomization enthalpy at 298.15 K (kcal/mol): -1843.738786183
Atomization free energy at 298.15 K (kcal/mol): -1700.334781922