Molecule SMILES: CC12CC3(C)COC1C23
Rotational constants A, B, C (GHz): 2.65472, 1.68693, 1.28492
Dipole moment mu (Debye): 1.6431
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1077.001
Zero-point vibrational energy (Hartree): 0.182902
Internal energy at 0 K (Hartree): -387.073341
Internal energy at 298.15 K (Hartree): -387.065177
Enthalpy at 298.15 K (Hartree): -387.064232
Free energy at 298.15 K (Hartree): -387.10531
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -2027.6761067901
Atomization energy at 298.15 K (kcal/mol): -2041.2177510101
Atomization enthalpy at 298.15 K (kcal/mol): -2053.072023529
Atomization free energy at 298.15 K (kcal/mol): -1885.111082062