Molecule SMILES: CC12CCC1COCC2
Rotational constants A, B, C (GHz): 2.29565, 1.63989, 1.32137
Dipole moment mu (Debye): 1.2603
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1109.071
Zero-point vibrational energy (Hartree): 0.208139
Internal energy at 0 K (Hartree): -388.294264
Internal energy at 298.15 K (Hartree): -388.286031
Enthalpy at 298.15 K (Hartree): -388.285087
Free energy at 298.15 K (Hartree): -388.326435
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -2165.9646576831
Atomization energy at 298.15 K (kcal/mol): -2181.2401092701
Atomization enthalpy at 298.15 K (kcal/mol): -2194.281001308
Atomization free energy at 298.15 K (kcal/mol): -2010.1554280011