Molecule SMILES: CC1CC(C)C2(C)OC12
Rotational constants A, B, C (GHz): 2.51, 1.44579, 1.08738
Dipole moment mu (Debye): 1.7716
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1237.1134
Zero-point vibrational energy (Hartree): 0.205116
Internal energy at 0 K (Hartree): -388.309198
Internal energy at 298.15 K (Hartree): -388.299702
Enthalpy at 298.15 K (Hartree): -388.298758
Free energy at 298.15 K (Hartree): -388.342833
Heat capacity at 298.15 K (cal/mol K): 36.747
Atomization energy at 0 K (kcal/mol): -2175.335877089
Atomization energy at 298.15 K (kcal/mol): -2189.8187848091
Atomization enthalpy at 298.15 K (kcal/mol): -2202.859676847
Atomization free energy at 298.15 K (kcal/mol): -2020.4453205831