Molecule SMILES: CC1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.94304, 2.20381, 1.36027
Dipole moment mu (Debye): 3.5092
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 911.2822
Zero-point vibrational energy (Hartree): 0.143965
Internal energy at 0 K (Hartree): -363.913951
Internal energy at 298.15 K (Hartree): -363.906341
Enthalpy at 298.15 K (Hartree): -363.905397
Free energy at 298.15 K (Hartree): -363.946273
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1683.2439467981
Atomization energy at 298.15 K (kcal/mol): -1693.5777650101
Atomization enthalpy at 298.15 K (kcal/mol): -1703.061308527
Atomization free energy at 298.15 K (kcal/mol): -1569.7758868911