Molecule SMILES: CCC1CC2OC12CC
Rotational constants A, B, C (GHz): 3.15494, 1.02807, 0.89252
Dipole moment mu (Debye): 1.6981
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1445.9034
Zero-point vibrational energy (Hartree): 0.204324
Internal energy at 0 K (Hartree): -388.269894
Internal energy at 298.15 K (Hartree): -388.260025
Enthalpy at 298.15 K (Hartree): -388.259081
Free energy at 298.15 K (Hartree): -388.304774
Heat capacity at 298.15 K (cal/mol K): 36.858
Atomization energy at 0 K (kcal/mol): -2150.6722633531
Atomization energy at 298.15 K (kcal/mol): -2164.9211102161
Atomization enthalpy at 298.15 K (kcal/mol): -2177.962002254
Atomization free energy at 298.15 K (kcal/mol): -1996.5629555521