Molecule SMILES: OCC12C3CC1CCC23
Rotational constants A, B, C (GHz): 2.5879, 1.50693, 1.34518
Dipole moment mu (Debye): 1.4156
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1080.652
Zero-point vibrational energy (Hartree): 0.184802
Internal energy at 0 K (Hartree): -387.069969
Internal energy at 298.15 K (Hartree): -387.061933
Enthalpy at 298.15 K (Hartree): -387.060989
Free energy at 298.15 K (Hartree): -387.102562
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -2025.5601464421
Atomization energy at 298.15 K (kcal/mol): -2039.1821118141
Atomization enthalpy at 298.15 K (kcal/mol): -2051.037011842
Atomization free energy at 298.15 K (kcal/mol): -1883.38668733