Molecule SMILES: CC12OC1C1CCC2C1
Rotational constants A, B, C (GHz): 2.88518, 1.67445, 1.58782
Dipole moment mu (Debye): 1.7054
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 982.6369
Zero-point vibrational energy (Hartree): 0.185265
Internal energy at 0 K (Hartree): -387.093132
Internal energy at 298.15 K (Hartree): -387.085869
Enthalpy at 298.15 K (Hartree): -387.084924
Free energy at 298.15 K (Hartree): -387.124211
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -2040.0951374091
Atomization energy at 298.15 K (kcal/mol): -2054.202167238
Atomization enthalpy at 298.15 K (kcal/mol): -2066.056439757
Atomization free energy at 298.15 K (kcal/mol): -1896.971629671