Molecule SMILES: CC1(O)C(O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.10196, 1.44361, 1.19191
Dipole moment mu (Debye): 2.8316
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1157.3694
Zero-point vibrational energy (Hartree): 0.154122
Internal energy at 0 K (Hartree): -422.971039
Internal energy at 298.15 K (Hartree): -422.960386
Enthalpy at 298.15 K (Hartree): -422.959442
Free energy at 298.15 K (Hartree): -423.005602
Heat capacity at 298.15 K (cal/mol K): 39.613
Atomization energy at 0 K (kcal/mol): -1827.1474482231
Atomization energy at 298.15 K (kcal/mol): -1837.3494895451
Atomization enthalpy at 298.15 K (kcal/mol): -1848.0183975631
Atomization free energy at 298.15 K (kcal/mol): -1699.325119941