Molecule SMILES: CC#CC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.18573, 0.66693, 0.66123
Dipole moment mu (Debye): 1.7255
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1752.1822
Zero-point vibrational energy (Hartree): 0.157395
Internal energy at 0 K (Hartree): -385.836235
Internal energy at 298.15 K (Hartree): -385.826803
Enthalpy at 298.15 K (Hartree): -385.825859
Free energy at 298.15 K (Hartree): -385.872447
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1879.2325777501
Atomization energy at 298.15 K (kcal/mol): -1890.2014350701
Atomization enthalpy at 298.15 K (kcal/mol): -1900.870343088
Atomization free energy at 298.15 K (kcal/mol): -1752.7010354811