Molecule SMILES: O=C1CC2OCCCC12
Rotational constants A, B, C (GHz): 2.63102, 1.60287, 1.24027
Dipole moment mu (Debye): 2.8779
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1058.1578
Zero-point vibrational energy (Hartree): 0.160748
Internal energy at 0 K (Hartree): -423.044037
Internal energy at 298.15 K (Hartree): -423.036436
Enthalpy at 298.15 K (Hartree): -423.035492
Free energy at 298.15 K (Hartree): -423.076214
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1872.9543502051
Atomization energy at 298.15 K (kcal/mol): -1885.071548995
Atomization enthalpy at 298.15 K (kcal/mol): -1895.740457013
Atomization free energy at 298.15 K (kcal/mol): -1743.634785449