Molecule SMILES: O=CCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.84235, 0.88055, 0.73453
Dipole moment mu (Debye): 2.4331
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1523.4368
Zero-point vibrational energy (Hartree): 0.144783
Internal energy at 0 K (Hartree): -401.89231
Internal energy at 298.15 K (Hartree): -401.882704
Enthalpy at 298.15 K (Hartree): -401.88176
Free energy at 298.15 K (Hartree): -401.927864
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1765.8159735811
Atomization energy at 298.15 K (kcal/mol): -1775.786464082
Atomization enthalpy at 298.15 K (kcal/mol): -1785.862376095
Atomization free energy at 298.15 K (kcal/mol): -1645.2489043571