Molecule SMILES: C1C=CCN1C=O
Rotational constants A, B, C (GHz): 6.85262, 2.05605, 1.61319
Dipole moment mu (Debye): 4.0357
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 732.2384
Zero-point vibrational energy (Hartree): 0.114892
Internal energy at 0 K (Hartree): -324.608961
Internal energy at 298.15 K (Hartree): -324.602635
Enthalpy at 298.15 K (Hartree): -324.601691
Free energy at 298.15 K (Hartree): -324.639632
Heat capacity at 298.15 K (cal/mol K): 22.521
Atomization energy at 0 K (kcal/mol): -1396.05064775
Atomization energy at 298.15 K (kcal/mol): -1404.523901777
Atomization enthalpy at 298.15 K (kcal/mol): -1412.229084788
Atomization free energy at 298.15 K (kcal/mol): -1304.044650661