Molecule SMILES: O=CC#CC12CC1CO2
Rotational constants A, B, C (GHz): 5.2517, 0.73361, 0.68704
Dipole moment mu (Debye): 5.1759
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1585.2953
Zero-point vibrational energy (Hartree): 0.110855
Internal energy at 0 K (Hartree): -420.554376
Internal energy at 298.15 K (Hartree): -420.546097
Enthalpy at 298.15 K (Hartree): -420.545153
Free energy at 298.15 K (Hartree): -420.588337
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1566.3729055841
Atomization energy at 298.15 K (kcal/mol): -1574.5104422961
Atomization enthalpy at 298.15 K (kcal/mol): -1582.807366294
Atomization free energy at 298.15 K (kcal/mol): -1464.9147404281