Molecule SMILES: C#CCN=C1CCCO1
Rotational constants A, B, C (GHz): 3.86802, 0.9511, 0.86665
Dipole moment mu (Debye): 3.3961
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1381.2695
Zero-point vibrational energy (Hartree): 0.147497
Internal energy at 0 K (Hartree): -401.930448
Internal energy at 298.15 K (Hartree): -401.921649
Enthalpy at 298.15 K (Hartree): -401.920705
Free energy at 298.15 K (Hartree): -401.965112
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1789.7479118231
Atomization energy at 298.15 K (kcal/mol): -1800.2248020871
Atomization enthalpy at 298.15 K (kcal/mol): -1810.3007141
Atomization free energy at 298.15 K (kcal/mol): -1668.622359589