Molecule SMILES: CC1=CC2(C)CCC1O2
Rotational constants A, B, C (GHz): 2.81036, 1.54043, 1.29022
Dipole moment mu (Debye): 1.592
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1099.4512
Zero-point vibrational energy (Hartree): 0.183359
Internal energy at 0 K (Hartree): -387.110522
Internal energy at 298.15 K (Hartree): -387.102248
Enthalpy at 298.15 K (Hartree): -387.101304
Free energy at 298.15 K (Hartree): -387.142723
Heat capacity at 298.15 K (cal/mol K): 33.221
Atomization energy at 0 K (kcal/mol): -2051.0075189191
Atomization energy at 298.15 K (kcal/mol): -2064.4801371491
Atomization enthalpy at 298.15 K (kcal/mol): -2076.335037177
Atomization free energy at 298.15 K (kcal/mol): -1908.5880762791