Molecule SMILES: CC1C2C1C(=O)C2C#N
Rotational constants A, B, C (GHz): 2.86217, 1.2986, 1.08121
Dipole moment mu (Debye): 5.8135
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1137.9752
Zero-point vibrational energy (Hartree): 0.123741
Internal energy at 0 K (Hartree): -400.751231
Internal energy at 298.15 K (Hartree): -400.743013
Enthalpy at 298.15 K (Hartree): -400.742069
Free energy at 298.15 K (Hartree): -400.784272
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1677.6302512841
Atomization energy at 298.15 K (kcal/mol): -1686.6946187891
Atomization enthalpy at 298.15 K (kcal/mol): -1695.584538792
Atomization free energy at 298.15 K (kcal/mol): -1568.857213715