Molecule SMILES: C1OC2CCCC3C1C23
Rotational constants A, B, C (GHz): 2.39776, 2.01372, 1.57416
Dipole moment mu (Debye): 1.5309
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 961.457
Zero-point vibrational energy (Hartree): 0.187302
Internal energy at 0 K (Hartree): -387.099062
Internal energy at 298.15 K (Hartree): -387.092061
Enthalpy at 298.15 K (Hartree): -387.091117
Free energy at 298.15 K (Hartree): -387.13027
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -2043.8162657791
Atomization energy at 298.15 K (kcal/mol): -2058.087702966
Atomization enthalpy at 298.15 K (kcal/mol): -2069.942602994
Atomization free energy at 298.15 K (kcal/mol): -1900.7737067021