Molecule SMILES: COC1CC2CCCC12
Rotational constants A, B, C (GHz): 3.40958, 1.11982, 0.97479
Dipole moment mu (Debye): 0.9663
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1325.3433
Zero-point vibrational energy (Hartree): 0.207587
Internal energy at 0 K (Hartree): -388.286919
Internal energy at 298.15 K (Hartree): -388.278178
Enthalpy at 298.15 K (Hartree): -388.277234
Free energy at 298.15 K (Hartree): -388.320697
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -2161.3556040781
Atomization energy at 298.15 K (kcal/mol): -2176.3122810931
Atomization enthalpy at 298.15 K (kcal/mol): -2189.353173131
Atomization free energy at 298.15 K (kcal/mol): -2006.5547813591