Molecule SMILES: CC(C)(C)OCC#N
Rotational constants A, B, C (GHz): 3.62636, 1.26379, 1.19544
Dipole moment mu (Debye): 3.8238
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1103.1067
Zero-point vibrational energy (Hartree): 0.16238
Internal energy at 0 K (Hartree): -365.075124
Internal energy at 298.15 K (Hartree): -365.065565
Enthalpy at 298.15 K (Hartree): -365.064621
Free energy at 298.15 K (Hartree): -365.10925
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1784.0388349411
Atomization energy at 298.15 K (kcal/mol): -1794.9267436
Atomization enthalpy at 298.15 K (kcal/mol): -1805.596279127
Atomization free energy at 298.15 K (kcal/mol): -1658.331839498