Molecule SMILES: CC1OC(=O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.0651, 1.609, 1.23534
Dipole moment mu (Debye): 3.3695
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1067.6169
Zero-point vibrational energy (Hartree): 0.109239
Internal energy at 0 K (Hartree): -457.747703
Internal energy at 298.15 K (Hartree): -457.738547
Enthalpy at 298.15 K (Hartree): -457.737603
Free energy at 298.15 K (Hartree): -457.781579
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1551.0114852641
Atomization energy at 298.15 K (kcal/mol): -1558.598069074
Atomization enthalpy at 298.15 K (kcal/mol): -1566.894993072
Atomization free energy at 298.15 K (kcal/mol): -1449.243958171