Molecule SMILES: CC1OC(C)(C)C1C#N
Rotational constants A, B, C (GHz): 2.0802, 1.55502, 1.14432
Dipole moment mu (Debye): 3.0067
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1172.2434
Zero-point vibrational energy (Hartree): 0.168564
Internal energy at 0 K (Hartree): -403.166794
Internal energy at 298.15 K (Hartree): -403.156978
Enthalpy at 298.15 K (Hartree): -403.156033
Free energy at 298.15 K (Hartree): -403.201394
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1937.714534023
Atomization energy at 298.15 K (kcal/mol): -1949.330353122
Atomization enthalpy at 298.15 K (kcal/mol): -1960.591629636
Atomization free energy at 298.15 K (kcal/mol): -1803.177859441