Molecule SMILES: CC1=C(C)C2C(O)C2C1
Rotational constants A, B, C (GHz): 2.26785, 1.52352, 1.24544
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1145.0517
Zero-point vibrational energy (Hartree): 0.181895
Internal energy at 0 K (Hartree): -387.098548
Internal energy at 298.15 K (Hartree): -387.089368
Enthalpy at 298.15 K (Hartree): -387.088424
Free energy at 298.15 K (Hartree): -387.131943
Heat capacity at 298.15 K (cal/mol K): 35.322
Atomization energy at 0 K (kcal/mol): -2043.4937261531
Atomization energy at 298.15 K (kcal/mol): -2056.3978212291
Atomization enthalpy at 298.15 K (kcal/mol): -2068.252721257
Atomization free energy at 298.15 K (kcal/mol): -1901.8235292591