Molecule SMILES: C1C=CC(=O)CN=CO1
Rotational constants A, B, C (GHz): 2.32691, 1.86345, 1.25061
Dipole moment mu (Debye): 3.4663
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1002.6839
Zero-point vibrational energy (Hartree): 0.124478
Internal energy at 0 K (Hartree): -437.888932
Internal energy at 298.15 K (Hartree): -437.881142
Enthalpy at 298.15 K (Hartree): -437.880198
Free energy at 298.15 K (Hartree): -437.922002
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1627.36301533
Atomization energy at 298.15 K (kcal/mol): -1636.6953291781
Atomization enthalpy at 298.15 K (kcal/mol): -1645.585249181
Atomization free energy at 298.15 K (kcal/mol): -1518.3521518501