Molecule SMILES: CCC(O)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.45457, 1.08503, 0.95831
Dipole moment mu (Debye): 5.1981
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1377.1594
Zero-point vibrational energy (Hartree): 0.191248
Internal energy at 0 K (Hartree): -404.372261
Internal energy at 298.15 K (Hartree): -404.361146
Enthalpy at 298.15 K (Hartree): -404.360202
Free energy at 298.15 K (Hartree): -404.408045
Heat capacity at 298.15 K (cal/mol K): 40.584
Atomization energy at 0 K (kcal/mol): -2066.304305812
Atomization energy at 298.15 K (kcal/mol): -2078.8820962081
Atomization enthalpy at 298.15 K (kcal/mol): -2091.329992241
Atomization free energy at 298.15 K (kcal/mol): -1919.139640114