Molecule SMILES: COC1CC2CC(C)C12
Rotational constants A, B, C (GHz): 2.55904, 1.36979, 1.06484
Dipole moment mu (Debye): 1.0297
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1249.7124
Zero-point vibrational energy (Hartree): 0.205753
Internal energy at 0 K (Hartree): -388.255061
Internal energy at 298.15 K (Hartree): -388.245792
Enthalpy at 298.15 K (Hartree): -388.244847
Free energy at 298.15 K (Hartree): -388.289337
Heat capacity at 298.15 K (cal/mol K): 35.244
Atomization energy at 0 K (kcal/mol): -2141.3644223561
Atomization energy at 298.15 K (kcal/mol): -2155.989774619
Atomization enthalpy at 298.15 K (kcal/mol): -2169.030039148
Atomization free energy at 298.15 K (kcal/mol): -1986.876099119