Molecule SMILES: CCC(CC(C)O)C#N
Rotational constants A, B, C (GHz): 2.67755, 0.92187, 0.75055
Dipole moment mu (Debye): 4.2262
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1602.9644
Zero-point vibrational energy (Hartree): 0.192048
Internal energy at 0 K (Hartree): -404.376123
Internal energy at 298.15 K (Hartree): -404.365158
Enthalpy at 298.15 K (Hartree): -404.364214
Free energy at 298.15 K (Hartree): -404.412597
Heat capacity at 298.15 K (cal/mol K): 39.295
Atomization energy at 0 K (kcal/mol): -2068.7277455701
Atomization energy at 298.15 K (kcal/mol): -2081.3996623161
Atomization enthalpy at 298.15 K (kcal/mol): -2093.847558349
Atomization free energy at 298.15 K (kcal/mol): -1921.9960610821