Molecule SMILES: CC1=CCNC=CC1=O
Rotational constants A, B, C (GHz): 2.57636, 1.56042, 1.05038
Dipole moment mu (Debye): 5.3754
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1144.9432
Zero-point vibrational energy (Hartree): 0.149107
Internal energy at 0 K (Hartree): -401.982828
Internal energy at 298.15 K (Hartree): -401.974353
Enthalpy at 298.15 K (Hartree): -401.973409
Free energy at 298.15 K (Hartree): -402.015825
Heat capacity at 298.15 K (cal/mol K): 32.0
Atomization energy at 0 K (kcal/mol): -1822.616833243
Atomization energy at 298.15 K (kcal/mol): -1833.2970364231
Atomization enthalpy at 298.15 K (kcal/mol): -1843.372948436
Atomization free energy at 298.15 K (kcal/mol): -1700.445223506