Molecule SMILES: C1C=CCNC=C1C=O
Rotational constants A, B, C (GHz): 3.25818, 1.21478, 0.92808
Dipole moment mu (Debye): 5.7698
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1235.7113
Zero-point vibrational energy (Hartree): 0.149249
Internal energy at 0 K (Hartree): -401.971821
Internal energy at 298.15 K (Hartree): -401.963424
Enthalpy at 298.15 K (Hartree): -401.96248
Free energy at 298.15 K (Hartree): -402.00524
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1815.70984168
Atomization energy at 298.15 K (kcal/mol): -1826.438990562
Atomization enthalpy at 298.15 K (kcal/mol): -1836.514902575
Atomization free energy at 298.15 K (kcal/mol): -1693.803040741