Molecule SMILES: CC1C2CCC3OC3C12
Rotational constants A, B, C (GHz): 2.56635, 1.65533, 1.39793
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1043.5541
Zero-point vibrational energy (Hartree): 0.184944
Internal energy at 0 K (Hartree): -387.076451
Internal energy at 298.15 K (Hartree): -387.068647
Enthalpy at 298.15 K (Hartree): -387.067702
Free energy at 298.15 K (Hartree): -387.108322
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -2029.6276597801
Atomization energy at 298.15 K (kcal/mol): -2043.3952072401
Atomization enthalpy at 298.15 K (kcal/mol): -2055.249479759
Atomization free energy at 298.15 K (kcal/mol): -1887.0011391701