Molecule SMILES: CC1OC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.23754, 1.5557, 1.41599
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1021.2743
Zero-point vibrational energy (Hartree): 0.185533
Internal energy at 0 K (Hartree): -387.062755
Internal energy at 298.15 K (Hartree): -387.05558
Enthalpy at 298.15 K (Hartree): -387.054636
Free energy at 298.15 K (Hartree): -387.093993
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -2021.033296516
Atomization energy at 298.15 K (kcal/mol): -2035.195547137
Atomization enthalpy at 298.15 K (kcal/mol): -2047.050447165
Atomization free energy at 298.15 K (kcal/mol): -1878.009562709