Molecule SMILES: CC1(C)C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.63552, 1.65487, 1.52462
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1015.2225
Zero-point vibrational energy (Hartree): 0.183103
Internal energy at 0 K (Hartree): -387.083002
Internal energy at 298.15 K (Hartree): -387.07491
Enthalpy at 298.15 K (Hartree): -387.073966
Free energy at 298.15 K (Hartree): -387.114738
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -2033.7384712391
Atomization energy at 298.15 K (kcal/mol): -2047.3252961071
Atomization enthalpy at 298.15 K (kcal/mol): -2059.180196135
Atomization free energy at 298.15 K (kcal/mol): -1891.0272369141