Molecule SMILES: CC1(O)CC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.96425, 1.04338, 0.94944
Dipole moment mu (Debye): 3.9046
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1264.684
Zero-point vibrational energy (Hartree): 0.121686
Internal energy at 0 K (Hartree): -437.896014
Internal energy at 298.15 K (Hartree): -437.88684
Enthalpy at 298.15 K (Hartree): -437.885896
Free energy at 298.15 K (Hartree): -437.930151
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1631.8070340681
Atomization energy at 298.15 K (kcal/mol): -1640.27087546
Atomization enthalpy at 298.15 K (kcal/mol): -1649.160795463
Atomization free energy at 298.15 K (kcal/mol): -1523.4657226911