Molecule SMILES: OCC12CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.26527, 1.5262, 1.17777
Dipole moment mu (Debye): 3.5862
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1114.9822
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -460.115436
Internal energy at 298.15 K (Hartree): -460.106389
Enthalpy at 298.15 K (Hartree): -460.105445
Free energy at 298.15 K (Hartree): -460.148973
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1781.0820125331
Atomization energy at 298.15 K (kcal/mol): -1792.2912058001
Atomization enthalpy at 298.15 K (kcal/mol): -1802.960113818
Atomization free energy at 298.15 K (kcal/mol): -1652.359836345