Molecule SMILES: CC1(OC(=O)C1O)C#C
Rotational constants A, B, C (GHz): 2.52931, 1.32233, 1.15893
Dipole moment mu (Debye): 3.193
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1104.1719
Zero-point vibrational energy (Hartree): 0.109132
Internal energy at 0 K (Hartree): -457.747232
Internal energy at 298.15 K (Hartree): -457.73812
Enthalpy at 298.15 K (Hartree): -457.737176
Free energy at 298.15 K (Hartree): -457.781022
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1550.7159285251
Atomization energy at 298.15 K (kcal/mol): -1558.330122731
Atomization enthalpy at 298.15 K (kcal/mol): -1566.627046729
Atomization free energy at 298.15 K (kcal/mol): -1448.894435658