Molecule SMILES: C1C2CC1C1CC(C1)O2
Rotational constants A, B, C (GHz): 2.66839, 1.93178, 1.69315
Dipole moment mu (Debye): 1.2598
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 928.0895
Zero-point vibrational energy (Hartree): 0.187155
Internal energy at 0 K (Hartree): -387.047957
Internal energy at 298.15 K (Hartree): -387.041513
Enthalpy at 298.15 K (Hartree): -387.040569
Free energy at 298.15 K (Hartree): -387.078196
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -2011.7474183341
Atomization energy at 298.15 K (kcal/mol): -2026.3683780341
Atomization enthalpy at 298.15 K (kcal/mol): -2038.223278062
Atomization free energy at 298.15 K (kcal/mol): -1868.0968030361