Molecule SMILES: C1C=CCNCC1=O
Rotational constants A, B, C (GHz): 3.21616, 1.99215, 1.41621
Dipole moment mu (Debye): 3.1039
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 894.2293
Zero-point vibrational energy (Hartree): 0.144011
Internal energy at 0 K (Hartree): -363.876246
Internal energy at 298.15 K (Hartree): -363.869053
Enthalpy at 298.15 K (Hartree): -363.868108
Free energy at 298.15 K (Hartree): -363.907807
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1659.583719953
Atomization energy at 298.15 K (kcal/mol): -1670.179209418
Atomization enthalpy at 298.15 K (kcal/mol): -1679.662125426
Atomization free energy at 298.15 K (kcal/mol): -1545.638125697