Molecule SMILES: C1CC(O1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.81297, 1.16456, 1.10145
Dipole moment mu (Debye): 1.5648
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1199.5472
Zero-point vibrational energy (Hartree): 0.184274
Internal energy at 0 K (Hartree): -387.020777
Internal energy at 298.15 K (Hartree): -387.012921
Enthalpy at 298.15 K (Hartree): -387.011977
Free energy at 298.15 K (Hartree): -387.054027
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1994.6917237141
Atomization energy at 298.15 K (kcal/mol): -2008.426640706
Atomization enthalpy at 298.15 K (kcal/mol): -2020.281540734
Atomization free energy at 298.15 K (kcal/mol): -1852.930538015