Molecule SMILES: CC1C2CC3(C)OC2C13
Rotational constants A, B, C (GHz): 2.7596, 1.64428, 1.39447
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1041.7627
Zero-point vibrational energy (Hartree): 0.183408
Internal energy at 0 K (Hartree): -387.061741
Internal energy at 298.15 K (Hartree): -387.053915
Enthalpy at 298.15 K (Hartree): -387.05297
Free energy at 298.15 K (Hartree): -387.09351
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -2020.39700239
Atomization energy at 298.15 K (kcal/mol): -2034.1507446521
Atomization enthalpy at 298.15 K (kcal/mol): -2046.005017171
Atomization free energy at 298.15 K (kcal/mol): -1877.7064758621