Molecule SMILES: CC1(OC2CC12)C1CC1
Rotational constants A, B, C (GHz): 3.50472, 1.19248, 1.15626
Dipole moment mu (Debye): 1.5629
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1184.5962
Zero-point vibrational energy (Hartree): 0.181883
Internal energy at 0 K (Hartree): -387.034958
Internal energy at 298.15 K (Hartree): -387.026481
Enthalpy at 298.15 K (Hartree): -387.025537
Free energy at 298.15 K (Hartree): -387.067907
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -2003.5904288431
Atomization energy at 298.15 K (kcal/mol): -2016.935662746
Atomization enthalpy at 298.15 K (kcal/mol): -2028.790562774
Atomization free energy at 298.15 K (kcal/mol): -1861.640362935