Molecule SMILES: CC1C2CC3OC3(C)C12
Rotational constants A, B, C (GHz): 2.44216, 1.71984, 1.35092
Dipole moment mu (Debye): 1.8922
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1057.1744
Zero-point vibrational energy (Hartree): 0.18291
Internal energy at 0 K (Hartree): -387.082696
Internal energy at 298.15 K (Hartree): -387.074307
Enthalpy at 298.15 K (Hartree): -387.073363
Free energy at 298.15 K (Hartree): -387.115096
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -2033.546453485
Atomization energy at 298.15 K (kcal/mol): -2046.94690818
Atomization enthalpy at 298.15 K (kcal/mol): -2058.801808208
Atomization free energy at 298.15 K (kcal/mol): -1891.2518851361