Molecule SMILES: C1CN=COCC=C1
Rotational constants A, B, C (GHz): 2.89805, 2.43566, 1.56165
Dipole moment mu (Debye): 1.6938
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 841.9517
Zero-point vibrational energy (Hartree): 0.14398
Internal energy at 0 K (Hartree): -363.855492
Internal energy at 298.15 K (Hartree): -363.848471
Enthalpy at 298.15 K (Hartree): -363.847527
Free energy at 298.15 K (Hartree): -363.88657
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1646.560398167
Atomization energy at 298.15 K (kcal/mol): -1657.26381918
Atomization enthalpy at 298.15 K (kcal/mol): -1666.747362697
Atomization free energy at 298.15 K (kcal/mol): -1532.311717064