Molecule SMILES: C1OC1C12CCC1CC2
Rotational constants A, B, C (GHz): 3.01833, 1.33699, 1.14849
Dipole moment mu (Debye): 1.6296
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1157.6097
Zero-point vibrational energy (Hartree): 0.183232
Internal energy at 0 K (Hartree): -387.042302
Internal energy at 298.15 K (Hartree): -387.034056
Enthalpy at 298.15 K (Hartree): -387.033111
Free energy at 298.15 K (Hartree): -387.075893
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -2008.1988549391
Atomization energy at 298.15 K (kcal/mol): -2021.689043421
Atomization enthalpy at 298.15 K (kcal/mol): -2033.54331594
Atomization free energy at 298.15 K (kcal/mol): -1866.651649809