Molecule SMILES: COCC(C)C(O)C#N
Rotational constants A, B, C (GHz): 3.45232, 0.80705, 0.68601
Dipole moment mu (Debye): 3.7373
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1631.5576
Zero-point vibrational energy (Hartree): 0.168035
Internal energy at 0 K (Hartree): -440.283115
Internal energy at 298.15 K (Hartree): -440.272261
Enthalpy at 298.15 K (Hartree): -440.271317
Free energy at 298.15 K (Hartree): -440.319634
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -1874.0311556491
Atomization energy at 298.15 K (kcal/mol): -1884.994992897
Atomization enthalpy at 298.15 K (kcal/mol): -1896.25689692
Atomization free energy at 298.15 K (kcal/mol): -1740.442647166