Molecule SMILES: CC12CC1CC1OC21C
Rotational constants A, B, C (GHz): 2.15037, 2.03975, 1.35446
Dipole moment mu (Debye): 1.8469
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1045.17
Zero-point vibrational energy (Hartree): 0.18246
Internal energy at 0 K (Hartree): -387.08295
Internal energy at 298.15 K (Hartree): -387.074609
Enthalpy at 298.15 K (Hartree): -387.073665
Free energy at 298.15 K (Hartree): -387.115059
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -2033.705840771
Atomization energy at 298.15 K (kcal/mol): -2047.1364158981
Atomization enthalpy at 298.15 K (kcal/mol): -2058.991315926
Atomization free energy at 298.15 K (kcal/mol): -1891.228667303