Molecule SMILES: CC1(O)C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.06913, 1.02987, 0.96962
Dipole moment mu (Debye): 0.3027
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1299.3347
Zero-point vibrational energy (Hartree): 0.155461
Internal energy at 0 K (Hartree): -422.970295
Internal energy at 298.15 K (Hartree): -422.960166
Enthalpy at 298.15 K (Hartree): -422.959221
Free energy at 298.15 K (Hartree): -423.005078
Heat capacity at 298.15 K (cal/mol K): 37.901
Atomization energy at 0 K (kcal/mol): -1826.6805815271
Atomization energy at 298.15 K (kcal/mol): -1837.2114375651
Atomization enthalpy at 298.15 K (kcal/mol): -1847.879718074
Atomization free energy at 298.15 K (kcal/mol): -1698.9963052251