Molecule SMILES: CCC1=C(C)C2CC1O2
Rotational constants A, B, C (GHz): 2.29659, 1.47294, 1.09378
Dipole moment mu (Debye): 1.9548
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1219.2361
Zero-point vibrational energy (Hartree): 0.182179
Internal energy at 0 K (Hartree): -387.057313
Internal energy at 298.15 K (Hartree): -387.048401
Enthalpy at 298.15 K (Hartree): -387.047457
Free energy at 298.15 K (Hartree): -387.09111
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -2017.6183925381
Atomization energy at 298.15 K (kcal/mol): -2030.6906600261
Atomization enthalpy at 298.15 K (kcal/mol): -2042.545560054
Atomization free energy at 298.15 K (kcal/mol): -1876.2004542621