Molecule SMILES: CCC12CC3C(CC13)O2
Rotational constants A, B, C (GHz): 3.35856, 1.41651, 1.33328
Dipole moment mu (Debye): 1.352
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1079.1586
Zero-point vibrational energy (Hartree): 0.183857
Internal energy at 0 K (Hartree): -387.059142
Internal energy at 298.15 K (Hartree): -387.051487
Enthalpy at 298.15 K (Hartree): -387.050543
Free energy at 298.15 K (Hartree): -387.091146
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -2018.7661064991
Atomization energy at 298.15 K (kcal/mol): -2032.6271528001
Atomization enthalpy at 298.15 K (kcal/mol): -2044.482052828
Atomization free energy at 298.15 K (kcal/mol): -1876.2230445861