Molecule SMILES: C1CC(C1)(C#N)OC=O
Rotational constants A, B, C (GHz): 2.50695, 1.26743, 0.99357
Dipole moment mu (Debye): 4.4325
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1201.0247
Zero-point vibrational energy (Hartree): 0.122865
Internal energy at 0 K (Hartree): -437.903573
Internal energy at 298.15 K (Hartree): -437.894827
Enthalpy at 298.15 K (Hartree): -437.893883
Free energy at 298.15 K (Hartree): -437.937828
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1636.5503745991
Atomization energy at 298.15 K (kcal/mol): -1645.2827898431
Atomization enthalpy at 298.15 K (kcal/mol): -1654.172709846
Atomization free energy at 298.15 K (kcal/mol): -1528.283109284