Molecule SMILES: COC1CC2(C)CC12
Rotational constants A, B, C (GHz): 5.13694, 1.29759, 1.17774
Dipole moment mu (Debye): 1.1506
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1101.1524
Zero-point vibrational energy (Hartree): 0.176256
Internal energy at 0 K (Hartree): -348.971876
Internal energy at 298.15 K (Hartree): -348.963462
Enthalpy at 298.15 K (Hartree): -348.962518
Free energy at 298.15 K (Hartree): -349.004477
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1867.853957053
Atomization energy at 298.15 K (kcal/mol): -1880.34954377
Atomization enthalpy at 298.15 K (kcal/mol): -1891.612075302
Atomization free energy at 298.15 K (kcal/mol): -1734.812636418