Molecule SMILES: CC1C(O)C1(C#N)C#N
Rotational constants A, B, C (GHz): 2.05865, 1.42937, 1.20263
Dipole moment mu (Debye): 4.3737
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1105.4242
Zero-point vibrational energy (Hartree): 0.111069
Internal energy at 0 K (Hartree): -416.814698
Internal energy at 298.15 K (Hartree): -416.805542
Enthalpy at 298.15 K (Hartree): -416.804598
Free energy at 298.15 K (Hartree): -416.848517
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1568.8521936431
Atomization energy at 298.15 K (kcal/mol): -1576.438777453
Atomization enthalpy at 298.15 K (kcal/mol): -1584.735701451
Atomization free energy at 298.15 K (kcal/mol): -1466.944732043