Molecule SMILES: CC1(C)C2CC3C2OC13
Rotational constants A, B, C (GHz): 2.55476, 1.98226, 1.52903
Dipole moment mu (Debye): 1.566
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 968.6458
Zero-point vibrational energy (Hartree): 0.18366
Internal energy at 0 K (Hartree): -387.050454
Internal energy at 298.15 K (Hartree): -387.042849
Enthalpy at 298.15 K (Hartree): -387.041905
Free energy at 298.15 K (Hartree): -387.081813
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -2013.3143083071
Atomization energy at 298.15 K (kcal/mol): -2027.2067300581
Atomization enthalpy at 298.15 K (kcal/mol): -2039.061630086
Atomization free energy at 298.15 K (kcal/mol): -1870.3665030891