Molecule SMILES: C1C2CCC3COC3C12
Rotational constants A, B, C (GHz): 2.74639, 1.71327, 1.27854
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1048.0441
Zero-point vibrational energy (Hartree): 0.186396
Internal energy at 0 K (Hartree): -387.073953
Internal energy at 298.15 K (Hartree): -387.066704
Enthalpy at 298.15 K (Hartree): -387.06576
Free energy at 298.15 K (Hartree): -387.105511
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -2028.0601422981
Atomization energy at 298.15 K (kcal/mol): -2042.1759572531
Atomization enthalpy at 298.15 K (kcal/mol): -2054.030857281
Atomization free energy at 298.15 K (kcal/mol): -1885.2372113711