Molecule SMILES: OC1(CC1OC=O)C#C
Rotational constants A, B, C (GHz): 3.40886, 0.98681, 0.92627
Dipole moment mu (Debye): 4.8019
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1271.0209
Zero-point vibrational energy (Hartree): 0.108498
Internal energy at 0 K (Hartree): -457.719045
Internal energy at 298.15 K (Hartree): -457.709842
Enthalpy at 298.15 K (Hartree): -457.708898
Free energy at 298.15 K (Hartree): -457.753243
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -1533.0283323421
Atomization energy at 298.15 K (kcal/mol): -1540.585423229
Atomization enthalpy at 298.15 K (kcal/mol): -1548.882347227
Atomization free energy at 298.15 K (kcal/mol): -1431.462863147