Molecule SMILES: CC12CC1(C)COC2
Rotational constants A, B, C (GHz): 2.6646, 2.32483, 1.60361
Dipole moment mu (Debye): 1.6522
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 897.9451
Zero-point vibrational energy (Hartree): 0.177345
Internal energy at 0 K (Hartree): -349.009195
Internal energy at 298.15 K (Hartree): -349.001193
Enthalpy at 298.15 K (Hartree): -349.000248
Free energy at 298.15 K (Hartree): -349.040791
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1891.271965424
Atomization energy at 298.15 K (kcal/mol): -1904.0260858491
Atomization enthalpy at 298.15 K (kcal/mol): -1915.287989872
Atomization free energy at 298.15 K (kcal/mol): -1757.5999982441