Molecule SMILES: CC12C3CC3C1CC2O
Rotational constants A, B, C (GHz): 2.09995, 1.83141, 1.54028
Dipole moment mu (Debye): 1.202
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1023.2981
Zero-point vibrational energy (Hartree): 0.182531
Internal energy at 0 K (Hartree): -387.035835
Internal energy at 298.15 K (Hartree): -387.027542
Enthalpy at 298.15 K (Hartree): -387.026598
Free energy at 298.15 K (Hartree): -387.067892
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -2004.1407542361
Atomization energy at 298.15 K (kcal/mol): -2017.6014497951
Atomization enthalpy at 298.15 K (kcal/mol): -2029.456349823
Atomization free energy at 298.15 K (kcal/mol): -1861.6309503