Molecule SMILES: CC1C(O)C(O)C1C#C
Rotational constants A, B, C (GHz): 1.91703, 1.72493, 1.29035
Dipole moment mu (Debye): 1.9466
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1087.6044
Zero-point vibrational energy (Hartree): 0.157209
Internal energy at 0 K (Hartree): -422.979135
Internal energy at 298.15 K (Hartree): -422.969699
Enthalpy at 298.15 K (Hartree): -422.968755
Free energy at 298.15 K (Hartree): -423.012741
Heat capacity at 298.15 K (cal/mol K): 36.092
Atomization energy at 0 K (kcal/mol): -1832.227761087
Atomization energy at 298.15 K (kcal/mol): -1843.193480862
Atomization enthalpy at 298.15 K (kcal/mol): -1853.86238888
Atomization free energy at 298.15 K (kcal/mol): -1703.804906692