Molecule SMILES: CC1=CCC2COC1O2
Rotational constants A, B, C (GHz): 2.64844, 1.78141, 1.39504
Dipole moment mu (Debye): 1.6412
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1001.1518
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -423.044473
Internal energy at 298.15 K (Hartree): -423.036998
Enthalpy at 298.15 K (Hartree): -423.036054
Free energy at 298.15 K (Hartree): -423.076207
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1873.2279441291
Atomization energy at 298.15 K (kcal/mol): -1885.4242090531
Atomization enthalpy at 298.15 K (kcal/mol): -1896.093117071
Atomization free energy at 298.15 K (kcal/mol): -1743.6303928861