Molecule SMILES: C1OC2C3CCCC1C23
Rotational constants A, B, C (GHz): 2.39714, 2.02664, 1.59149
Dipole moment mu (Debye): 1.4451
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 956.5267
Zero-point vibrational energy (Hartree): 0.187375
Internal energy at 0 K (Hartree): -387.095083
Internal energy at 298.15 K (Hartree): -387.088238
Enthalpy at 298.15 K (Hartree): -387.087294
Free energy at 298.15 K (Hartree): -387.125946
Heat capacity at 298.15 K (cal/mol K): 29.029
Atomization energy at 0 K (kcal/mol): -2041.319407468
Atomization energy at 298.15 K (kcal/mol): -2055.688736059
Atomization enthalpy at 298.15 K (kcal/mol): -2067.543636087
Atomization free energy at 298.15 K (kcal/mol): -1898.0603577861