Molecule SMILES: CC(C)(C)C1OC1C#N
Rotational constants A, B, C (GHz): 2.58199, 1.22862, 1.06827
Dipole moment mu (Debye): 3.677
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1228.8388
Zero-point vibrational energy (Hartree): 0.168151
Internal energy at 0 K (Hartree): -403.146081
Internal energy at 298.15 K (Hartree): -403.136109
Enthalpy at 298.15 K (Hartree): -403.135164
Free energy at 298.15 K (Hartree): -403.181168
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1924.716940106
Atomization energy at 298.15 K (kcal/mol): -1936.234867801
Atomization enthalpy at 298.15 K (kcal/mol): -1947.496144315
Atomization free energy at 298.15 K (kcal/mol): -1790.4858624071