Molecule SMILES: CC1C(O)C1(C=O)C#N
Rotational constants A, B, C (GHz): 2.28249, 1.35017, 1.22648
Dipole moment mu (Debye): 2.6872
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1101.7127
Zero-point vibrational energy (Hartree): 0.122162
Internal energy at 0 K (Hartree): -437.896966
Internal energy at 298.15 K (Hartree): -437.887981
Enthalpy at 298.15 K (Hartree): -437.887036
Free energy at 298.15 K (Hartree): -437.930334
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1632.4044226361
Atomization energy at 298.15 K (kcal/mol): -1640.9868632291
Atomization enthalpy at 298.15 K (kcal/mol): -1649.8761557231
Atomization free energy at 298.15 K (kcal/mol): -1523.580556838