Molecule SMILES: C#CC1=CC2(CO2)CC1
Rotational constants A, B, C (GHz): 4.3691, 1.00397, 0.87361
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1308.2097
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -384.656113
Internal energy at 298.15 K (Hartree): -384.647878
Enthalpy at 298.15 K (Hartree): -384.646934
Free energy at 298.15 K (Hartree): -384.689358
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1766.5470215661
Atomization energy at 298.15 K (kcal/mol): -1776.4899016711
Atomization enthalpy at 298.15 K (kcal/mol): -1785.972817679
Atomization free energy at 298.15 K (kcal/mol): -1651.5246218661