Molecule SMILES: CC12CC3CC3CC1O2
Rotational constants A, B, C (GHz): 3.01378, 1.45044, 1.1806
Dipole moment mu (Debye): 1.9198
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1123.2887
Zero-point vibrational energy (Hartree): 0.183827
Internal energy at 0 K (Hartree): -387.077298
Internal energy at 298.15 K (Hartree): -387.069317
Enthalpy at 298.15 K (Hartree): -387.068372
Free energy at 298.15 K (Hartree): -387.109453
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -2030.159159903
Atomization energy at 298.15 K (kcal/mol): -2043.8156382701
Atomization enthalpy at 298.15 K (kcal/mol): -2055.669910789
Atomization free energy at 298.15 K (kcal/mol): -1887.710851849