Molecule SMILES: CCC(OC(C)C)C#N
Rotational constants A, B, C (GHz): 1.75798, 1.19819, 0.85526
Dipole moment mu (Debye): 3.4478
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1491.6902
Zero-point vibrational energy (Hartree): 0.191083
Internal energy at 0 K (Hartree): -404.370187
Internal energy at 298.15 K (Hartree): -404.359077
Enthalpy at 298.15 K (Hartree): -404.358133
Free energy at 298.15 K (Hartree): -404.407204
Heat capacity at 298.15 K (cal/mol K): 39.319
Atomization energy at 0 K (kcal/mol): -2065.0028521461
Atomization energy at 298.15 K (kcal/mol): -2077.5837800871
Atomization enthalpy at 298.15 K (kcal/mol): -2090.03167612
Atomization free energy at 298.15 K (kcal/mol): -1918.611905045