Molecule SMILES: COC1CC2(C)CCC12
Rotational constants A, B, C (GHz): 3.03869, 1.17618, 1.00217
Dipole moment mu (Debye): 1.0377
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1313.5204
Zero-point vibrational energy (Hartree): 0.205209
Internal energy at 0 K (Hartree): -388.262272
Internal energy at 298.15 K (Hartree): -388.252902
Enthalpy at 298.15 K (Hartree): -388.251958
Free energy at 298.15 K (Hartree): -388.296344
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -2145.889389755
Atomization energy at 298.15 K (kcal/mol): -2160.451363609
Atomization enthalpy at 298.15 K (kcal/mol): -2173.492255647
Atomization free energy at 298.15 K (kcal/mol): -1991.273054682