Molecule SMILES: CC(C)CC(CO)C#N
Rotational constants A, B, C (GHz): 2.5563, 0.84972, 0.75943
Dipole moment mu (Debye): 3.2018
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1627.3384
Zero-point vibrational energy (Hartree): 0.192241
Internal energy at 0 K (Hartree): -404.372056
Internal energy at 298.15 K (Hartree): -404.361062
Enthalpy at 298.15 K (Hartree): -404.360118
Free energy at 298.15 K (Hartree): -404.408914
Heat capacity at 298.15 K (cal/mol K): 39.147
Atomization energy at 0 K (kcal/mol): -2066.1756664671
Atomization energy at 298.15 K (kcal/mol): -2078.8293854521
Atomization enthalpy at 298.15 K (kcal/mol): -2091.277281485
Atomization free energy at 298.15 K (kcal/mol): -1919.6849454351