Molecule SMILES: CC1CC11CC2OC12
Rotational constants A, B, C (GHz): 4.13989, 1.55992, 1.50524
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 930.6232
Zero-point vibrational energy (Hartree): 0.153188
Internal energy at 0 K (Hartree): -347.748872
Internal energy at 298.15 K (Hartree): -347.741456
Enthalpy at 298.15 K (Hartree): -347.740512
Free energy at 298.15 K (Hartree): -347.780332
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1728.2595599311
Atomization energy at 298.15 K (kcal/mol): -1739.6042951421
Atomization enthalpy at 298.15 K (kcal/mol): -1749.680834664
Atomization free energy at 298.15 K (kcal/mol): -1607.873213299