Molecule SMILES: COC1C(C)C2CCC12
Rotational constants A, B, C (GHz): 2.59743, 1.38235, 1.145
Dipole moment mu (Debye): 1.0319
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1209.2605
Zero-point vibrational energy (Hartree): 0.205919
Internal energy at 0 K (Hartree): -388.255457
Internal energy at 298.15 K (Hartree): -388.246169
Enthalpy at 298.15 K (Hartree): -388.245225
Free energy at 298.15 K (Hartree): -388.289735
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -2141.61291592
Atomization energy at 298.15 K (kcal/mol): -2156.2263455121
Atomization enthalpy at 298.15 K (kcal/mol): -2169.26723755
Atomization free energy at 298.15 K (kcal/mol): -1987.125847701