Molecule SMILES: COC1C2CC(C)CC12
Rotational constants A, B, C (GHz): 2.60404, 1.22771, 1.09413
Dipole moment mu (Debye): 1.0275
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1277.0825
Zero-point vibrational energy (Hartree): 0.206401
Internal energy at 0 K (Hartree): -388.282473
Internal energy at 298.15 K (Hartree): -388.273292
Enthalpy at 298.15 K (Hartree): -388.272348
Free energy at 298.15 K (Hartree): -388.316473
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -2158.565699064
Atomization energy at 298.15 K (kcal/mol): -2173.2462721191
Atomization enthalpy at 298.15 K (kcal/mol): -2186.287164157
Atomization free energy at 298.15 K (kcal/mol): -2003.904183343