Molecule SMILES: CC1C2CC3(C)OC1C23
Rotational constants A, B, C (GHz): 3.22246, 1.48502, 1.39655
Dipole moment mu (Debye): 1.5623
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1055.0187
Zero-point vibrational energy (Hartree): 0.182737
Internal energy at 0 K (Hartree): -387.05727
Internal energy at 298.15 K (Hartree): -387.049235
Enthalpy at 298.15 K (Hartree): -387.04829
Free energy at 298.15 K (Hartree): -387.08924
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -2017.5914096511
Atomization energy at 298.15 K (kcal/mol): -2031.2140025321
Atomization enthalpy at 298.15 K (kcal/mol): -2043.068275051
Atomization free energy at 298.15 K (kcal/mol): -1875.0270124321