Molecule SMILES: COC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.63638, 1.71346, 1.36425
Dipole moment mu (Debye): 2.4946
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 980.1158
Zero-point vibrational energy (Hartree): 0.139365
Internal energy at 0 K (Hartree): -400.997061
Internal energy at 298.15 K (Hartree): -400.987581
Enthalpy at 298.15 K (Hartree): -400.986637
Free energy at 298.15 K (Hartree): -401.030921
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1598.720367025
Atomization energy at 298.15 K (kcal/mol): -1607.8801158981
Atomization enthalpy at 298.15 K (kcal/mol): -1617.363659415
Atomization free energy at 298.15 K (kcal/mol): -1485.961392288