Molecule SMILES: CCC1CCC2(C)OC12
Rotational constants A, B, C (GHz): 3.85603, 1.02098, 0.90474
Dipole moment mu (Debye): 1.7246
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1408.0091
Zero-point vibrational energy (Hartree): 0.205662
Internal energy at 0 K (Hartree): -388.306673
Internal energy at 298.15 K (Hartree): -388.297314
Enthalpy at 298.15 K (Hartree): -388.29637
Free energy at 298.15 K (Hartree): -388.34055
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -2173.7514168641
Atomization energy at 298.15 K (kcal/mol): -2188.3202933171
Atomization enthalpy at 298.15 K (kcal/mol): -2201.361185355
Atomization free energy at 298.15 K (kcal/mol): -2019.0127175361