Molecule SMILES: OC1C2OC11CCCC21
Rotational constants A, B, C (GHz): 2.94787, 1.51023, 1.39898
Dipole moment mu (Debye): 2.1738
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1014.6538
Zero-point vibrational energy (Hartree): 0.16088
Internal energy at 0 K (Hartree): -422.943117
Internal energy at 298.15 K (Hartree): -422.935812
Enthalpy at 298.15 K (Hartree): -422.934868
Free energy at 298.15 K (Hartree): -422.974874
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1809.626141925
Atomization energy at 298.15 K (kcal/mol): -1821.929083379
Atomization enthalpy at 298.15 K (kcal/mol): -1832.597991397
Atomization free energy at 298.15 K (kcal/mol): -1680.043023389