Molecule SMILES: C1CC11CCC2CC2O1
Rotational constants A, B, C (GHz): 3.18578, 1.45491, 1.22321
Dipole moment mu (Debye): 1.3164
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1100.4289
Zero-point vibrational energy (Hartree): 0.184217
Internal energy at 0 K (Hartree): -387.06856
Internal energy at 298.15 K (Hartree): -387.060825
Enthalpy at 298.15 K (Hartree): -387.059881
Free energy at 298.15 K (Hartree): -387.100465
Heat capacity at 298.15 K (cal/mol K): 31.897
Atomization energy at 0 K (kcal/mol): -2024.6759862611
Atomization energy at 298.15 K (kcal/mol): -2038.4868318421
Atomization enthalpy at 298.15 K (kcal/mol): -2050.34173187
Atomization free energy at 298.15 K (kcal/mol): -1882.0708009571