Molecule SMILES: CC1(O)C(C#C)C1(C)O
Rotational constants A, B, C (GHz): 2.0909, 1.41576, 1.17272
Dipole moment mu (Debye): 1.3515
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1166.8637
Zero-point vibrational energy (Hartree): 0.154001
Internal energy at 0 K (Hartree): -422.975919
Internal energy at 298.15 K (Hartree): -422.965418
Enthalpy at 298.15 K (Hartree): -422.964474
Free energy at 298.15 K (Hartree): -423.010246
Heat capacity at 298.15 K (cal/mol K): 39.612
Atomization energy at 0 K (kcal/mol): -1830.209692143
Atomization energy at 298.15 K (kcal/mol): -1840.507114833
Atomization enthalpy at 298.15 K (kcal/mol): -1851.176022851
Atomization free energy at 298.15 K (kcal/mol): -1702.239271737