Molecule SMILES: COC1(C)CC2(C)CC12
Rotational constants A, B, C (GHz): 3.11312, 1.16711, 1.07292
Dipole moment mu (Debye): 1.1506
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1283.5475
Zero-point vibrational energy (Hartree): 0.203677
Internal energy at 0 K (Hartree): -388.264101
Internal energy at 298.15 K (Hartree): -388.254287
Enthalpy at 298.15 K (Hartree): -388.253342
Free energy at 298.15 K (Hartree): -388.298028
Heat capacity at 298.15 K (cal/mol K): 37.842
Atomization energy at 0 K (kcal/mol): -2147.037103716
Atomization energy at 298.15 K (kcal/mol): -2161.3204635741
Atomization enthalpy at 298.15 K (kcal/mol): -2174.360728103
Atomization free energy at 298.15 K (kcal/mol): -1992.329779838