Molecule SMILES: CCCC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.16786, 0.99461, 0.71688
Dipole moment mu (Debye): 4.7684
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1629.6063
Zero-point vibrational energy (Hartree): 0.191813
Internal energy at 0 K (Hartree): -404.373319
Internal energy at 298.15 K (Hartree): -404.362173
Enthalpy at 298.15 K (Hartree): -404.361229
Free energy at 298.15 K (Hartree): -404.410085
Heat capacity at 298.15 K (cal/mol K): 39.535
Atomization energy at 0 K (kcal/mol): -2066.968210334
Atomization energy at 298.15 K (kcal/mol): -2079.526547951
Atomization enthalpy at 298.15 K (kcal/mol): -2091.974443984
Atomization free energy at 298.15 K (kcal/mol): -1920.419758474