Molecule SMILES: COC1CCCCCO1
Rotational constants A, B, C (GHz): 2.7568, 1.19042, 0.91758
Dipole moment mu (Debye): 1.7255
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1359.5029
Zero-point vibrational energy (Hartree): 0.206806
Internal energy at 0 K (Hartree): -425.429815
Internal energy at 298.15 K (Hartree): -425.420357
Enthalpy at 298.15 K (Hartree): -425.419413
Free energy at 298.15 K (Hartree): -425.464735
Heat capacity at 298.15 K (cal/mol K): 35.196
Atomization energy at 0 K (kcal/mol): -2114.3482773791
Atomization energy at 298.15 K (kcal/mol): -2128.8544029321
Atomization enthalpy at 298.15 K (kcal/mol): -2141.89529497
Atomization free energy at 298.15 K (kcal/mol): -1960.0080462661