Molecule SMILES: CC(=O)OC1CC1C#C
Rotational constants A, B, C (GHz): 2.44683, 1.22902, 1.00957
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1242.8681
Zero-point vibrational energy (Hartree): 0.132513
Internal energy at 0 K (Hartree): -421.813276
Internal energy at 298.15 K (Hartree): -421.80373
Enthalpy at 298.15 K (Hartree): -421.802786
Free energy at 298.15 K (Hartree): -421.848875
Heat capacity at 298.15 K (cal/mol K): 33.95
Atomization energy at 0 K (kcal/mol): -1728.49236577
Atomization energy at 298.15 K (kcal/mol): -1737.611954067
Atomization enthalpy at 298.15 K (kcal/mol): -1747.0948700751
Atomization free energy at 298.15 K (kcal/mol): -1614.6910985841