Molecule SMILES: O=C1CCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.44787, 1.43948, 1.14439
Dipole moment mu (Debye): 4.3594
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1113.3656
Zero-point vibrational energy (Hartree): 0.135939
Internal energy at 0 K (Hartree): -421.835384
Internal energy at 298.15 K (Hartree): -421.82714
Enthalpy at 298.15 K (Hartree): -421.826196
Free energy at 298.15 K (Hartree): -421.868661
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1742.365334742
Atomization energy at 298.15 K (kcal/mol): -1752.301939757
Atomization enthalpy at 298.15 K (kcal/mol): -1761.784855765
Atomization free energy at 298.15 K (kcal/mol): -1627.1069916581