Molecule SMILES: CC1OC(C)(C#N)C1C
Rotational constants A, B, C (GHz): 2.04064, 1.44584, 1.32206
Dipole moment mu (Debye): 4.1088
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1147.6056
Zero-point vibrational energy (Hartree): 0.168669
Internal energy at 0 K (Hartree): -403.160537
Internal energy at 298.15 K (Hartree): -403.150672
Enthalpy at 298.15 K (Hartree): -403.149728
Free energy at 298.15 K (Hartree): -403.195095
Heat capacity at 298.15 K (cal/mol K): 36.273
Atomization energy at 0 K (kcal/mol): -1933.78821021
Atomization energy at 298.15 K (kcal/mol): -1945.373281368
Atomization enthalpy at 298.15 K (kcal/mol): -1956.635185391
Atomization free energy at 298.15 K (kcal/mol): -1799.22518025