Molecule SMILES: COC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.67127, 1.10668, 1.05204
Dipole moment mu (Debye): 1.0038
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0998
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1234.7822
Zero-point vibrational energy (Hartree): 0.184435
Internal energy at 0 K (Hartree): -387.047481
Internal energy at 298.15 K (Hartree): -387.039709
Enthalpy at 298.15 K (Hartree): -387.038765
Free energy at 298.15 K (Hartree): -387.079835
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -2011.4487240501
Atomization energy at 298.15 K (kcal/mol): -2025.2363517981
Atomization enthalpy at 298.15 K (kcal/mol): -2037.091251826
Atomization free energy at 298.15 K (kcal/mol): -1869.1252902871