Molecule SMILES: C1CC23COC2CCC13
Rotational constants A, B, C (GHz): 2.51011, 1.84346, 1.28824
Dipole moment mu (Debye): 1.8237
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1044.827
Zero-point vibrational energy (Hartree): 0.185065
Internal energy at 0 K (Hartree): -387.073737
Internal energy at 298.15 K (Hartree): -387.066221
Enthalpy at 298.15 K (Hartree): -387.065277
Free energy at 298.15 K (Hartree): -387.105916
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -2027.924600354
Atomization energy at 298.15 K (kcal/mol): -2041.872870406
Atomization enthalpy at 298.15 K (kcal/mol): -2053.727770434
Atomization free energy at 298.15 K (kcal/mol): -1885.491352516