Molecule SMILES: CC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.61103, 2.28285, 1.9214
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 779.7881
Zero-point vibrational energy (Hartree): 0.155605
Internal energy at 0 K (Hartree): -347.754709
Internal energy at 298.15 K (Hartree): -347.748272
Enthalpy at 298.15 K (Hartree): -347.747328
Free energy at 298.15 K (Hartree): -347.784771
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1731.922329964
Atomization energy at 298.15 K (kcal/mol): -1743.8813964861
Atomization enthalpy at 298.15 K (kcal/mol): -1753.957936008
Atomization free energy at 298.15 K (kcal/mol): -1610.65872575