Molecule SMILES: COC(CC(C)O)C#N
Rotational constants A, B, C (GHz): 2.46127, 0.92981, 0.78547
Dipole moment mu (Debye): 3.0935
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1535.0955
Zero-point vibrational energy (Hartree): 0.167992
Internal energy at 0 K (Hartree): -440.288852
Internal energy at 298.15 K (Hartree): -440.278093
Enthalpy at 298.15 K (Hartree): -440.277149
Free energy at 298.15 K (Hartree): -440.325261
Heat capacity at 298.15 K (cal/mol K): 37.764
Atomization energy at 0 K (kcal/mol): -1877.6311747821
Atomization energy at 298.15 K (kcal/mol): -1888.6546253851
Atomization enthalpy at 298.15 K (kcal/mol): -1899.916529408
Atomization free energy at 298.15 K (kcal/mol): -1743.973640309