Molecule SMILES: CC1(O)CC(O)(C1)C#C
Rotational constants A, B, C (GHz): 3.11426, 1.14948, 0.97759
Dipole moment mu (Debye): 0.4826
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1250.1144
Zero-point vibrational energy (Hartree): 0.155326
Internal energy at 0 K (Hartree): -422.981183
Internal energy at 298.15 K (Hartree): -422.971459
Enthalpy at 298.15 K (Hartree): -422.970515
Free energy at 298.15 K (Hartree): -423.014916
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -1833.512899519
Atomization energy at 298.15 K (kcal/mol): -1844.297896702
Atomization enthalpy at 298.15 K (kcal/mol): -1854.96680472
Atomization free energy at 298.15 K (kcal/mol): -1705.169738767