Molecule SMILES: C#CCOCCC#N
Rotational constants A, B, C (GHz): 14.3479, 0.65733, 0.63602
Dipole moment mu (Debye): 3.4714
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1631.3994
Zero-point vibrational energy (Hartree): 0.116287
Internal energy at 0 K (Hartree): -362.62673
Internal energy at 298.15 K (Hartree): -362.61775
Enthalpy at 298.15 K (Hartree): -362.616806
Free energy at 298.15 K (Hartree): -362.661379
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1503.3528042231
Atomization energy at 298.15 K (kcal/mol): -1511.049829617
Atomization enthalpy at 298.15 K (kcal/mol): -1519.347381124
Atomization free energy at 298.15 K (kcal/mol): -1404.715919531