Molecule SMILES: COC(C)(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.00984, 1.47258, 1.08513
Dipole moment mu (Debye): 3.792
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1216.1176
Zero-point vibrational energy (Hartree): 0.166758
Internal energy at 0 K (Hartree): -440.28746
Internal energy at 298.15 K (Hartree): -440.276379
Enthalpy at 298.15 K (Hartree): -440.275435
Free energy at 298.15 K (Hartree): -440.323183
Heat capacity at 298.15 K (cal/mol K): 39.352
Atomization energy at 0 K (kcal/mol): -1876.7576822541
Atomization energy at 298.15 K (kcal/mol): -1887.5790749591
Atomization enthalpy at 298.15 K (kcal/mol): -1898.840978982
Atomization free energy at 298.15 K (kcal/mol): -1742.6696766071