Molecule SMILES: C1CC11C2CCC1OC2
Rotational constants A, B, C (GHz): 2.57961, 1.75159, 1.55272
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 990.2163
Zero-point vibrational energy (Hartree): 0.185705
Internal energy at 0 K (Hartree): -387.087949
Internal energy at 298.15 K (Hartree): -387.08064
Enthalpy at 298.15 K (Hartree): -387.079696
Free energy at 298.15 K (Hartree): -387.119295
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -2036.842758262
Atomization energy at 298.15 K (kcal/mol): -2050.9209226771
Atomization enthalpy at 298.15 K (kcal/mol): -2062.775822705
Atomization free energy at 298.15 K (kcal/mol): -1893.8867954271