Molecule SMILES: O=C1CC(CCO1)C#C
Rotational constants A, B, C (GHz): 2.45761, 1.40319, 1.18302
Dipole moment mu (Debye): 4.348
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1101.7205
Zero-point vibrational energy (Hartree): 0.136255
Internal energy at 0 K (Hartree): -421.83623
Internal energy at 298.15 K (Hartree): -421.827997
Enthalpy at 298.15 K (Hartree): -421.827052
Free energy at 298.15 K (Hartree): -421.86944
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1742.8962073561
Atomization energy at 298.15 K (kcal/mol): -1752.83971497
Atomization enthalpy at 298.15 K (kcal/mol): -1762.322003469
Atomization free energy at 298.15 K (kcal/mol): -1627.595821169