Molecule SMILES: COC1CCCCCC1
Rotational constants A, B, C (GHz): 2.62516, 1.11429, 0.86569
Dipole moment mu (Debye): 1.0923
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1452.2512
Zero-point vibrational energy (Hartree): 0.230789
Internal energy at 0 K (Hartree): -389.500457
Internal energy at 298.15 K (Hartree): -389.490816
Enthalpy at 298.15 K (Hartree): -389.489871
Free energy at 298.15 K (Hartree): -389.534954
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -2295.010001006
Atomization energy at 298.15 K (kcal/mol): -2311.1790254091
Atomization enthalpy at 298.15 K (kcal/mol): -2325.405281948
Atomization free energy at 298.15 K (kcal/mol): -2127.289395486