Molecule SMILES: OC1COC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.61885, 1.40396, 1.12278
Dipole moment mu (Debye): 0.6338
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1087.8649
Zero-point vibrational energy (Hartree): 0.110559
Internal energy at 0 K (Hartree): -457.730563
Internal energy at 298.15 K (Hartree): -457.722116
Enthalpy at 298.15 K (Hartree): -457.721171
Free energy at 298.15 K (Hartree): -457.764072
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1540.2559810041
Atomization energy at 298.15 K (kcal/mol): -1548.287468695
Atomization enthalpy at 298.15 K (kcal/mol): -1556.583765184
Atomization free energy at 298.15 K (kcal/mol): -1438.258158108