Molecule SMILES: CCCC(CO)C#N
Rotational constants A, B, C (GHz): 3.39619, 1.05967, 0.85156
Dipole moment mu (Debye): 3.2512
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1365.0256
Zero-point vibrational energy (Hartree): 0.164316
Internal energy at 0 K (Hartree): -365.083476
Internal energy at 298.15 K (Hartree): -365.073812
Enthalpy at 298.15 K (Hartree): -365.072868
Free energy at 298.15 K (Hartree): -365.118447
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1789.2797901091
Atomization energy at 298.15 K (kcal/mol): -1800.101810323
Atomization enthalpy at 298.15 K (kcal/mol): -1810.77134585
Atomization free energy at 298.15 K (kcal/mol): -1664.1030397711