Molecule SMILES: CC12CC1C1COC2O1
Rotational constants A, B, C (GHz): 3.01129, 1.72833, 1.60963
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 935.2251
Zero-point vibrational energy (Hartree): 0.161586
Internal energy at 0 K (Hartree): -423.011081
Internal energy at 298.15 K (Hartree): -423.004097
Enthalpy at 298.15 K (Hartree): -423.003153
Free energy at 298.15 K (Hartree): -423.042014
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1852.2741636011
Atomization energy at 298.15 K (kcal/mol): -1864.7785354441
Atomization enthalpy at 298.15 K (kcal/mol): -1875.447443462
Atomization free energy at 298.15 K (kcal/mol): -1722.1739776491