Molecule SMILES: CC(C)(C#N)OC
Rotational constants A, B, C (GHz): 3.92107, 1.945, 1.83615
Dipole moment mu (Debye): 4.7434
Isotropic polarizability alpha (Bohr^3): 61.07
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 790.4069
Zero-point vibrational energy (Hartree): 0.134047
Internal energy at 0 K (Hartree): -325.781398
Internal energy at 298.15 K (Hartree): -325.772892
Enthalpy at 298.15 K (Hartree): -325.771948
Free energy at 298.15 K (Hartree): -325.814076
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1503.9137972691
Atomization energy at 298.15 K (kcal/mol): -1512.796187164
Atomization enthalpy at 298.15 K (kcal/mol): -1521.687362185
Atomization free energy at 298.15 K (kcal/mol): -1399.796248971