Molecule SMILES: CCC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.50279, 1.53628, 1.32738
Dipole moment mu (Debye): 1.7906
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1036.3312
Zero-point vibrational energy (Hartree): 0.175686
Internal energy at 0 K (Hartree): -348.975313
Internal energy at 298.15 K (Hartree): -348.966701
Enthalpy at 298.15 K (Hartree): -348.965757
Free energy at 298.15 K (Hartree): -349.008265
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1870.0107054861
Atomization energy at 298.15 K (kcal/mol): -1882.3820454211
Atomization enthalpy at 298.15 K (kcal/mol): -1893.644576953
Atomization free energy at 298.15 K (kcal/mol): -1737.1896405101