Molecule SMILES: CC1OC1(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.45228, 1.37542, 1.00664
Dipole moment mu (Debye): 4.4316
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1185.4311
Zero-point vibrational energy (Hartree): 0.120688
Internal energy at 0 K (Hartree): -437.892405
Internal energy at 298.15 K (Hartree): -437.882767
Enthalpy at 298.15 K (Hartree): -437.881822
Free energy at 298.15 K (Hartree): -437.92733
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1629.5423540871
Atomization energy at 298.15 K (kcal/mol): -1637.7150313031
Atomization enthalpy at 298.15 K (kcal/mol): -1646.604323797
Atomization free energy at 298.15 K (kcal/mol): -1521.6955198021