Molecule SMILES: CC12CC1(C)C1OC21
Rotational constants A, B, C (GHz): 2.66557, 2.41716, 1.83815
Dipole moment mu (Debye): 1.8277
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 830.1187
Zero-point vibrational energy (Hartree): 0.152748
Internal energy at 0 K (Hartree): -347.756112
Internal energy at 298.15 K (Hartree): -347.748476
Enthalpy at 298.15 K (Hartree): -347.747532
Free energy at 298.15 K (Hartree): -347.78743
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1732.802725091
Atomization energy at 298.15 K (kcal/mol): -1744.009408322
Atomization enthalpy at 298.15 K (kcal/mol): -1754.085947844
Atomization free energy at 298.15 K (kcal/mol): -1612.327272181