Molecule SMILES: CCC12OC1C1OCC21
Rotational constants A, B, C (GHz): 3.5393, 1.2528, 1.16132
Dipole moment mu (Debye): 3.1113
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1140.5082
Zero-point vibrational energy (Hartree): 0.158702
Internal energy at 0 K (Hartree): -422.957109
Internal energy at 298.15 K (Hartree): -422.949121
Enthalpy at 298.15 K (Hartree): -422.948177
Free energy at 298.15 K (Hartree): -422.98981
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1818.4062478531
Atomization energy at 298.15 K (kcal/mol): -1830.28060066
Atomization enthalpy at 298.15 K (kcal/mol): -1840.949508678
Atomization free energy at 298.15 K (kcal/mol): -1689.415497813