Molecule SMILES: CCC(C)(O)C(C)C#N
Rotational constants A, B, C (GHz): 2.65093, 1.10355, 0.95701
Dipole moment mu (Debye): 4.7905
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1350.4784
Zero-point vibrational energy (Hartree): 0.191118
Internal energy at 0 K (Hartree): -404.375116
Internal energy at 298.15 K (Hartree): -404.364071
Enthalpy at 298.15 K (Hartree): -404.363127
Free energy at 298.15 K (Hartree): -404.410752
Heat capacity at 298.15 K (cal/mol K): 40.572
Atomization energy at 0 K (kcal/mol): -2068.0958440071
Atomization energy at 298.15 K (kcal/mol): -2080.7175600331
Atomization enthalpy at 298.15 K (kcal/mol): -2093.165456066
Atomization free energy at 298.15 K (kcal/mol): -1920.838306977