Molecule SMILES: CC1CC(=O)C(O1)C#N
Rotational constants A, B, C (GHz): 2.3904, 1.43252, 1.02416
Dipole moment mu (Debye): 4.5831
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1162.6605
Zero-point vibrational energy (Hartree): 0.12322
Internal energy at 0 K (Hartree): -437.919622
Internal energy at 298.15 K (Hartree): -437.91113
Enthalpy at 298.15 K (Hartree): -437.910186
Free energy at 298.15 K (Hartree): -437.953341
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1646.6212665401
Atomization energy at 298.15 K (kcal/mol): -1655.51306907
Atomization enthalpy at 298.15 K (kcal/mol): -1664.4029890731
Atomization free energy at 298.15 K (kcal/mol): -1538.0176564011