Molecule SMILES: C1CC1C1OC11CCC1
Rotational constants A, B, C (GHz): 3.97919, 1.05735, 0.96127
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1313.898
Zero-point vibrational energy (Hartree): 0.182429
Internal energy at 0 K (Hartree): -387.049938
Internal energy at 298.15 K (Hartree): -387.041372
Enthalpy at 298.15 K (Hartree): -387.040428
Free energy at 298.15 K (Hartree): -387.083583
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -2012.990513663
Atomization energy at 298.15 K (kcal/mol): -2026.2798992651
Atomization enthalpy at 298.15 K (kcal/mol): -2038.134799293
Atomization free energy at 298.15 K (kcal/mol): -1871.477194019