Molecule SMILES: CC1OC2CC3CC3C12
Rotational constants A, B, C (GHz): 2.79726, 1.68438, 1.35157
Dipole moment mu (Debye): 1.6157
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1036.8779
Zero-point vibrational energy (Hartree): 0.184774
Internal energy at 0 K (Hartree): -387.076949
Internal energy at 298.15 K (Hartree): -387.069348
Enthalpy at 298.15 K (Hartree): -387.068403
Free energy at 298.15 K (Hartree): -387.108606
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -2029.9401592621
Atomization energy at 298.15 K (kcal/mol): -2043.835091049
Atomization enthalpy at 298.15 K (kcal/mol): -2055.689363568
Atomization free energy at 298.15 K (kcal/mol): -1887.179351726