Molecule SMILES: CCCOC(C#C)C#N
Rotational constants A, B, C (GHz): 2.75924, 0.8249, 0.66093
Dipole moment mu (Debye): 3.2435
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1693.6914
Zero-point vibrational energy (Hartree): 0.144138
Internal energy at 0 K (Hartree): -401.908957
Internal energy at 298.15 K (Hartree): -401.898575
Enthalpy at 298.15 K (Hartree): -401.897631
Free energy at 298.15 K (Hartree): -401.945423
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -1776.2621159041
Atomization energy at 298.15 K (kcal/mol): -1785.745659421
Atomization enthalpy at 298.15 K (kcal/mol): -1795.821571434
Atomization free energy at 298.15 K (kcal/mol): -1656.267334888