Molecule SMILES: CC(O)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.57455, 1.73447, 1.39231
Dipole moment mu (Debye): 3.5154
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 992.7853
Zero-point vibrational energy (Hartree): 0.162845
Internal energy at 0 K (Hartree): -365.087401
Internal energy at 298.15 K (Hartree): -365.077668
Enthalpy at 298.15 K (Hartree): -365.076724
Free energy at 298.15 K (Hartree): -365.12103
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -1791.7427629341
Atomization energy at 298.15 K (kcal/mol): -1802.521485027
Atomization enthalpy at 298.15 K (kcal/mol): -1813.191020554
Atomization free energy at 298.15 K (kcal/mol): -1665.723895518