Molecule SMILES: CC12CC1CC21COC1
Rotational constants A, B, C (GHz): 2.75742, 1.43777, 1.24495
Dipole moment mu (Debye): 1.9998
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1112.9989
Zero-point vibrational energy (Hartree): 0.182498
Internal energy at 0 K (Hartree): -387.041814
Internal energy at 298.15 K (Hartree): -387.033316
Enthalpy at 298.15 K (Hartree): -387.032372
Free energy at 298.15 K (Hartree): -387.07506
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -2007.8926305471
Atomization energy at 298.15 K (kcal/mol): -2021.2246867611
Atomization enthalpy at 298.15 K (kcal/mol): -2033.079586789
Atomization free energy at 298.15 K (kcal/mol): -1866.1289348121