Molecule SMILES: C1C=CCNC=CC1=O
Rotational constants A, B, C (GHz): 2.58226, 1.52002, 1.04246
Dipole moment mu (Debye): 5.5392
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1137.4666
Zero-point vibrational energy (Hartree): 0.150125
Internal energy at 0 K (Hartree): -401.967363
Internal energy at 298.15 K (Hartree): -401.959259
Enthalpy at 298.15 K (Hartree): -401.958315
Free energy at 298.15 K (Hartree): -402.000078
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1812.912406558
Atomization energy at 298.15 K (kcal/mol): -1823.825415577
Atomization enthalpy at 298.15 K (kcal/mol): -1833.90132759
Atomization free energy at 298.15 K (kcal/mol): -1690.563839283