Molecule SMILES: C1CN(C=C1C#N)C=O
Rotational constants A, B, C (GHz): 3.71322, 1.00488, 0.7987
Dipole moment mu (Debye): 5.308
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1333.2726
Zero-point vibrational energy (Hartree): 0.114065
Internal energy at 0 K (Hartree): -416.863657
Internal energy at 298.15 K (Hartree): -416.855439
Enthalpy at 298.15 K (Hartree): -416.854495
Free energy at 298.15 K (Hartree): -416.898323
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1599.574406774
Atomization energy at 298.15 K (kcal/mol): -1607.7495940261
Atomization enthalpy at 298.15 K (kcal/mol): -1616.046518024
Atomization free energy at 298.15 K (kcal/mol): -1498.1984452971