Molecule SMILES: O=C(C#C)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.6987, 1.15527, 0.99989
Dipole moment mu (Debye): 2.0454
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1161.0466
Zero-point vibrational energy (Hartree): 0.110614
Internal energy at 0 K (Hartree): -420.520574
Internal energy at 298.15 K (Hartree): -420.512721
Enthalpy at 298.15 K (Hartree): -420.511777
Free energy at 298.15 K (Hartree): -420.553799
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1545.1618463661
Atomization energy at 298.15 K (kcal/mol): -1553.5667019121
Atomization enthalpy at 298.15 K (kcal/mol): -1561.86362591
Atomization free energy at 298.15 K (kcal/mol): -1443.2418345861