Molecule SMILES: C1C2COC3CCCC123
Rotational constants A, B, C (GHz): 2.75754, 1.76186, 1.29843
Dipole moment mu (Debye): 1.6206
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1039.4198
Zero-point vibrational energy (Hartree): 0.186001
Internal energy at 0 K (Hartree): -387.101324
Internal energy at 298.15 K (Hartree): -387.093952
Enthalpy at 298.15 K (Hartree): -387.093008
Free energy at 298.15 K (Hartree): -387.133011
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -2045.235691137
Atomization energy at 298.15 K (kcal/mol): -2059.274322485
Atomization enthalpy at 298.15 K (kcal/mol): -2071.129222513
Atomization free energy at 298.15 K (kcal/mol): -1902.493708871