Molecule SMILES: OC1C2C(C#C)C1C2=O
Rotational constants A, B, C (GHz): 3.37441, 1.32998, 1.08388
Dipole moment mu (Debye): 2.6956
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1075.2522
Zero-point vibrational energy (Hartree): 0.110964
Internal energy at 0 K (Hartree): -420.543792
Internal energy at 298.15 K (Hartree): -420.53598
Enthalpy at 298.15 K (Hartree): -420.535036
Free energy at 298.15 K (Hartree): -420.57582
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1559.7313503281
Atomization energy at 298.15 K (kcal/mol): -1568.161933743
Atomization enthalpy at 298.15 K (kcal/mol): -1576.458857741
Atomization free energy at 298.15 K (kcal/mol): -1457.0602102751