Molecule SMILES: CC12CCC11CC(C1)O2
Rotational constants A, B, C (GHz): 2.53167, 1.97614, 1.61208
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 953.6758
Zero-point vibrational energy (Hartree): 0.184093
Internal energy at 0 K (Hartree): -387.032876
Internal energy at 298.15 K (Hartree): -387.025602
Enthalpy at 298.15 K (Hartree): -387.024658
Free energy at 298.15 K (Hartree): -387.063793
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -2002.2839551051
Atomization energy at 298.15 K (kcal/mol): -2016.3840823351
Atomization enthalpy at 298.15 K (kcal/mol): -2028.238982363
Atomization free energy at 298.15 K (kcal/mol): -1859.058790909