Molecule SMILES: OC1CC2(CO2)C1C#C
Rotational constants A, B, C (GHz): 2.45081, 1.50106, 1.07574
Dipole moment mu (Debye): 1.038
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1124.1459
Zero-point vibrational energy (Hartree): 0.133681
Internal energy at 0 K (Hartree): -421.752097
Internal energy at 298.15 K (Hartree): -421.743499
Enthalpy at 298.15 K (Hartree): -421.742555
Free energy at 298.15 K (Hartree): -421.78534
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1690.101992659
Atomization energy at 298.15 K (kcal/mol): -1699.8164594881
Atomization enthalpy at 298.15 K (kcal/mol): -1709.299375496
Atomization free energy at 298.15 K (kcal/mol): -1574.8223142691