Molecule SMILES: COC(C)CC(O)C#N
Rotational constants A, B, C (GHz): 2.90649, 0.82715, 0.76271
Dipole moment mu (Debye): 4.3904
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1575.7178
Zero-point vibrational energy (Hartree): 0.167904
Internal energy at 0 K (Hartree): -440.287348
Internal energy at 298.15 K (Hartree): -440.276507
Enthalpy at 298.15 K (Hartree): -440.275563
Free energy at 298.15 K (Hartree): -440.324097
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -1876.6874012461
Atomization energy at 298.15 K (kcal/mol): -1887.659396111
Atomization enthalpy at 298.15 K (kcal/mol): -1898.921300134
Atomization free energy at 298.15 K (kcal/mol): -1743.243219833