Molecule SMILES: CC#CC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.50185, 0.89813, 0.8762
Dipole moment mu (Debye): 1.4425
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1420.1855
Zero-point vibrational energy (Hartree): 0.159743
Internal energy at 0 K (Hartree): -385.846053
Internal energy at 298.15 K (Hartree): -385.837532
Enthalpy at 298.15 K (Hartree): -385.836588
Free energy at 298.15 K (Hartree): -385.881531
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1885.393461112
Atomization energy at 298.15 K (kcal/mol): -1896.9339791311
Atomization enthalpy at 298.15 K (kcal/mol): -1907.602887149
Atomization free energy at 298.15 K (kcal/mol): -1758.4013272371