Molecule SMILES: COC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.08539, 1.25874, 1.21793
Dipole moment mu (Debye): 0.9868
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1125.7875
Zero-point vibrational energy (Hartree): 0.185032
Internal energy at 0 K (Hartree): -387.049794
Internal energy at 298.15 K (Hartree): -387.042323
Enthalpy at 298.15 K (Hartree): -387.041379
Free energy at 298.15 K (Hartree): -387.081753
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -2012.9001523671
Atomization energy at 298.15 K (kcal/mol): -2026.8766603241
Atomization enthalpy at 298.15 K (kcal/mol): -2038.731560352
Atomization free energy at 298.15 K (kcal/mol): -1870.328852549