Molecule SMILES: CC1CC2C3CC12OC3
Rotational constants A, B, C (GHz): 3.30654, 1.48373, 1.39781
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1044.1477
Zero-point vibrational energy (Hartree): 0.184027
Internal energy at 0 K (Hartree): -387.004172
Internal energy at 298.15 K (Hartree): -386.996758
Enthalpy at 298.15 K (Hartree): -386.995814
Free energy at 298.15 K (Hartree): -387.035427
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1984.271936769
Atomization energy at 298.15 K (kcal/mol): -1998.2842127391
Atomization enthalpy at 298.15 K (kcal/mol): -2010.139112767
Atomization free energy at 298.15 K (kcal/mol): -1841.2588706151