Molecule SMILES: OC1C(O)C1C(=O)C#C
Rotational constants A, B, C (GHz): 3.11769, 1.11741, 1.07315
Dipole moment mu (Debye): 3.4687
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1161.519
Zero-point vibrational energy (Hartree): 0.109563
Internal energy at 0 K (Hartree): -457.715888
Internal energy at 298.15 K (Hartree): -457.707156
Enthalpy at 298.15 K (Hartree): -457.706212
Free energy at 298.15 K (Hartree): -457.749354
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1531.0472864291
Atomization energy at 298.15 K (kcal/mol): -1538.899934055
Atomization enthalpy at 298.15 K (kcal/mol): -1547.196858053
Atomization free energy at 298.15 K (kcal/mol): -1429.022480646