Molecule SMILES: COC(C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.16807, 1.37884, 1.18388
Dipole moment mu (Debye): 1.8044
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1154.3705
Zero-point vibrational energy (Hartree): 0.144657
Internal energy at 0 K (Hartree): -439.057852
Internal energy at 298.15 K (Hartree): -439.04807
Enthalpy at 298.15 K (Hartree): -439.047126
Free energy at 298.15 K (Hartree): -439.092642
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -1733.0192156961
Atomization energy at 298.15 K (kcal/mol): -1742.878637104
Atomization enthalpy at 298.15 K (kcal/mol): -1752.954549117
Atomization free energy at 298.15 K (kcal/mol): -1611.716705924