Molecule SMILES: OCC1(O)C2CCC1O2
Rotational constants A, B, C (GHz): 2.78847, 1.49775, 1.26856
Dipole moment mu (Debye): 3.9531
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1052.1018
Zero-point vibrational energy (Hartree): 0.159831
Internal energy at 0 K (Hartree): -460.125326
Internal energy at 298.15 K (Hartree): -460.117243
Enthalpy at 298.15 K (Hartree): -460.116299
Free energy at 298.15 K (Hartree): -460.157639
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1787.2880765431
Atomization energy at 298.15 K (kcal/mol): -1799.102188486
Atomization enthalpy at 298.15 K (kcal/mol): -1809.771096504
Atomization free energy at 298.15 K (kcal/mol): -1657.7978293391