Molecule SMILES: CC1C(O)C1C(=O)C#N
Rotational constants A, B, C (GHz): 2.98563, 1.08805, 1.03885
Dipole moment mu (Debye): 3.9158
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1207.374
Zero-point vibrational energy (Hartree): 0.122409
Internal energy at 0 K (Hartree): -437.892581
Internal energy at 298.15 K (Hartree): -437.883603
Enthalpy at 298.15 K (Hartree): -437.882659
Free energy at 298.15 K (Hartree): -437.926507
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1629.6527956711
Atomization energy at 298.15 K (kcal/mol): -1638.239628827
Atomization enthalpy at 298.15 K (kcal/mol): -1647.12954883
Atomization free energy at 298.15 K (kcal/mol): -1521.179079895