Molecule SMILES: OC1C(C#C)C1(O)C=O
Rotational constants A, B, C (GHz): 2.71898, 1.21157, 1.05948
Dipole moment mu (Debye): 1.1624
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1153.3164
Zero-point vibrational energy (Hartree): 0.10862
Internal energy at 0 K (Hartree): -457.712753
Internal energy at 298.15 K (Hartree): -457.703642
Enthalpy at 298.15 K (Hartree): -457.702698
Free energy at 298.15 K (Hartree): -457.74653
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1529.0800457141
Atomization energy at 298.15 K (kcal/mol): -1536.6948674291
Atomization enthalpy at 298.15 K (kcal/mol): -1544.9917914271
Atomization free energy at 298.15 K (kcal/mol): -1427.2503952301