Molecule SMILES: O=C(C#C)C1COCO1
Rotational constants A, B, C (GHz): 3.53699, 1.15622, 0.97556
Dipole moment mu (Debye): 3.0662
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1175.0812
Zero-point vibrational energy (Hartree): 0.111271
Internal energy at 0 K (Hartree): -457.726139
Internal energy at 298.15 K (Hartree): -457.717662
Enthalpy at 298.15 K (Hartree): -457.716718
Free energy at 298.15 K (Hartree): -457.760688
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1537.4798811881
Atomization energy at 298.15 K (kcal/mol): -1545.492543609
Atomization enthalpy at 298.15 K (kcal/mol): -1553.789467607
Atomization free energy at 298.15 K (kcal/mol): -1436.134667652