Molecule SMILES: COC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.43927, 1.33989, 1.25438
Dipole moment mu (Debye): 1.01
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1192.9987
Zero-point vibrational energy (Hartree): 0.208084
Internal energy at 0 K (Hartree): -388.283309
Internal energy at 298.15 K (Hartree): -388.274562
Enthalpy at 298.15 K (Hartree): -388.273618
Free energy at 298.15 K (Hartree): -388.316568
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -2159.090296588
Atomization energy at 298.15 K (kcal/mol): -2174.043208549
Atomization enthalpy at 298.15 K (kcal/mol): -2187.084100587
Atomization free energy at 298.15 K (kcal/mol): -2003.963796698