Molecule SMILES: O=C1CC2(CO2)C1C#C
Rotational constants A, B, C (GHz): 2.08308, 1.73424, 1.05202
Dipole moment mu (Debye): 2.8918
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1106.2066
Zero-point vibrational energy (Hartree): 0.10912
Internal energy at 0 K (Hartree): -420.56659
Internal energy at 298.15 K (Hartree): -420.558206
Enthalpy at 298.15 K (Hartree): -420.557261
Free energy at 298.15 K (Hartree): -420.600309
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1574.0373005101
Atomization energy at 298.15 K (kcal/mol): -1582.1089487771
Atomization enthalpy at 298.15 K (kcal/mol): -1590.405245266
Atomization free energy at 298.15 K (kcal/mol): -1472.427278176