Molecule SMILES: C#CC1C2OC1C2=O
Rotational constants A, B, C (GHz): 7.06954, 1.37757, 1.32728
Dipole moment mu (Debye): 2.3402
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 883.1231
Zero-point vibrational energy (Hartree): 0.081628
Internal energy at 0 K (Hartree): -381.233722
Internal energy at 298.15 K (Hartree): -381.227001
Enthalpy at 298.15 K (Hartree): -381.226057
Free energy at 298.15 K (Hartree): -381.264617
Heat capacity at 298.15 K (cal/mol K): 25.053
Atomization energy at 0 K (kcal/mol): -1269.3503055601
Atomization energy at 298.15 K (kcal/mol): -1275.799215553
Atomization enthalpy at 298.15 K (kcal/mol): -1282.3177790451
Atomization free energy at 298.15 K (kcal/mol): -1188.466277987