Molecule SMILES: CC12CC1OC1CCC21
Rotational constants A, B, C (GHz): 2.70343, 1.67081, 1.35581
Dipole moment mu (Debye): 1.4553
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1047.5587
Zero-point vibrational energy (Hartree): 0.183842
Internal energy at 0 K (Hartree): -387.071622
Internal energy at 298.15 K (Hartree): -387.063811
Enthalpy at 298.15 K (Hartree): -387.062867
Free energy at 298.15 K (Hartree): -387.103507
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -2026.597418819
Atomization energy at 298.15 K (kcal/mol): -2040.360573716
Atomization enthalpy at 298.15 K (kcal/mol): -2052.215473744
Atomization free energy at 298.15 K (kcal/mol): -1883.979683335