Molecule SMILES: COC1CCCCOC1
Rotational constants A, B, C (GHz): 2.75424, 1.12777, 0.88535
Dipole moment mu (Debye): 0.7442
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1396.4261
Zero-point vibrational energy (Hartree): 0.206717
Internal energy at 0 K (Hartree): -425.417352
Internal energy at 298.15 K (Hartree): -425.407803
Enthalpy at 298.15 K (Hartree): -425.406859
Free energy at 298.15 K (Hartree): -425.452276
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -2106.5276327121
Atomization energy at 298.15 K (kcal/mol): -2120.976654946
Atomization enthalpy at 298.15 K (kcal/mol): -2134.017546984
Atomization free energy at 298.15 K (kcal/mol): -1952.1899116351