Molecule SMILES: C1CC11CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.32242, 1.42428, 1.33008
Dipole moment mu (Debye): 1.5773
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1059.6079
Zero-point vibrational energy (Hartree): 0.185389
Internal energy at 0 K (Hartree): -387.072215
Internal energy at 298.15 K (Hartree): -387.064966
Enthalpy at 298.15 K (Hartree): -387.064022
Free energy at 298.15 K (Hartree): -387.103579
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -2026.9695316561
Atomization energy at 298.15 K (kcal/mol): -2041.0853466111
Atomization enthalpy at 298.15 K (kcal/mol): -2052.940246639
Atomization free energy at 298.15 K (kcal/mol): -1884.0248639831