Molecule SMILES: CCCC(CO)CC#N
Rotational constants A, B, C (GHz): 3.21963, 0.74902, 0.63817
Dipole moment mu (Debye): 4.4253
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1781.0858
Zero-point vibrational energy (Hartree): 0.192742
Internal energy at 0 K (Hartree): -404.369454
Internal energy at 298.15 K (Hartree): -404.358597
Enthalpy at 298.15 K (Hartree): -404.357653
Free energy at 298.15 K (Hartree): -404.406199
Heat capacity at 298.15 K (cal/mol K): 38.487
Atomization energy at 0 K (kcal/mol): -2064.5428880491
Atomization energy at 298.15 K (kcal/mol): -2077.282575767
Atomization enthalpy at 298.15 K (kcal/mol): -2089.7304718
Atomization free energy at 298.15 K (kcal/mol): -1917.9812585001