Molecule SMILES: C1CC11C2OC1C21CC1
Rotational constants A, B, C (GHz): 3.36731, 1.43669, 1.1658
Dipole moment mu (Debye): 1.8884
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1099.2201
Zero-point vibrational energy (Hartree): 0.158397
Internal energy at 0 K (Hartree): -385.769399
Internal energy at 298.15 K (Hartree): -385.761755
Enthalpy at 298.15 K (Hartree): -385.760811
Free energy at 298.15 K (Hartree): -385.801174
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1837.2923862261
Atomization energy at 298.15 K (kcal/mol): -1849.383229638
Atomization enthalpy at 298.15 K (kcal/mol): -1860.052137656
Atomization free energy at 298.15 K (kcal/mol): -1707.976586524