Molecule SMILES: OC(C=O)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.04382, 1.56359, 1.17827
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1084.5249
Zero-point vibrational energy (Hartree): 0.108378
Internal energy at 0 K (Hartree): -457.696906
Internal energy at 298.15 K (Hartree): -457.68781
Enthalpy at 298.15 K (Hartree): -457.686866
Free energy at 298.15 K (Hartree): -457.731097
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1519.1359105911
Atomization energy at 298.15 K (kcal/mol): -1526.760144941
Atomization enthalpy at 298.15 K (kcal/mol): -1535.057068939
Atomization free energy at 298.15 K (kcal/mol): -1417.566048833