Molecule SMILES: COC1CC(C)C2CC12
Rotational constants A, B, C (GHz): 2.90142, 1.17736, 0.95378
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1342.3937
Zero-point vibrational energy (Hartree): 0.206348
Internal energy at 0 K (Hartree): -388.286827
Internal energy at 298.15 K (Hartree): -388.277637
Enthalpy at 298.15 K (Hartree): -388.276693
Free energy at 298.15 K (Hartree): -388.320687
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -2161.2978732501
Atomization energy at 298.15 K (kcal/mol): -2175.9727987241
Atomization enthalpy at 298.15 K (kcal/mol): -2189.013690762
Atomization free energy at 298.15 K (kcal/mol): -2006.5485062691