Molecule SMILES: O=C1C2CC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.73191, 1.57834, 1.27842
Dipole moment mu (Debye): 2.3691
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 996.6169
Zero-point vibrational energy (Hartree): 0.111774
Internal energy at 0 K (Hartree): -420.573362
Internal energy at 298.15 K (Hartree): -420.565814
Enthalpy at 298.15 K (Hartree): -420.564869
Free energy at 298.15 K (Hartree): -420.60531
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1578.286791458
Atomization energy at 298.15 K (kcal/mol): -1586.8830372491
Atomization enthalpy at 298.15 K (kcal/mol): -1595.179333738
Atomization free energy at 298.15 K (kcal/mol): -1475.565450685