Molecule SMILES: CC1(O)CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.0048, 1.5996, 1.17606
Dipole moment mu (Debye): 2.4324
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1132.3211
Zero-point vibrational energy (Hartree): 0.155676
Internal energy at 0 K (Hartree): -422.978943
Internal energy at 298.15 K (Hartree): -422.969124
Enthalpy at 298.15 K (Hartree): -422.968179
Free energy at 298.15 K (Hartree): -423.012845
Heat capacity at 298.15 K (cal/mol K): 37.432
Atomization energy at 0 K (kcal/mol): -1832.1072793591
Atomization energy at 298.15 K (kcal/mol): -1842.8326631871
Atomization enthalpy at 298.15 K (kcal/mol): -1853.500943696
Atomization free energy at 298.15 K (kcal/mol): -1703.870167628