Molecule SMILES: OC1(CCOC1=O)C#C
Rotational constants A, B, C (GHz): 2.10469, 1.6661, 1.44292
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 989.6314
Zero-point vibrational energy (Hartree): 0.111491
Internal energy at 0 K (Hartree): -457.764965
Internal energy at 298.15 K (Hartree): -457.756695
Enthalpy at 298.15 K (Hartree): -457.755751
Free energy at 298.15 K (Hartree): -457.797751
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1561.8435456221
Atomization energy at 298.15 K (kcal/mol): -1569.986102406
Atomization enthalpy at 298.15 K (kcal/mol): -1578.283026404
Atomization free energy at 298.15 K (kcal/mol): -1459.392033719