Molecule SMILES: CCC(C)(C)OCC#N
Rotational constants A, B, C (GHz): 2.26467, 1.11237, 0.95168
Dipole moment mu (Debye): 3.7711
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1377.0481
Zero-point vibrational energy (Hartree): 0.190936
Internal energy at 0 K (Hartree): -404.362096
Internal energy at 298.15 K (Hartree): -404.351228
Enthalpy at 298.15 K (Hartree): -404.350284
Free energy at 298.15 K (Hartree): -404.398102
Heat capacity at 298.15 K (cal/mol K): 39.61
Atomization energy at 0 K (kcal/mol): -2059.9256768271
Atomization energy at 298.15 K (kcal/mol): -2072.6584619461
Atomization enthalpy at 298.15 K (kcal/mol): -2085.106357979
Atomization free energy at 298.15 K (kcal/mol): -1912.9003181271