Molecule SMILES: OCC(O)CC1CO1
Rotational constants A, B, C (GHz): 3.36456, 1.14231, 0.95159
Dipole moment mu (Debye): 1.6538
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1232.2374
Zero-point vibrational energy (Hartree): 0.151883
Internal energy at 0 K (Hartree): -422.040579
Internal energy at 298.15 K (Hartree): -422.031521
Enthalpy at 298.15 K (Hartree): -422.030577
Free energy at 298.15 K (Hartree): -422.074862
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1637.956622268
Atomization energy at 298.15 K (kcal/mol): -1648.269732683
Atomization enthalpy at 298.15 K (kcal/mol): -1658.346272205
Atomization free energy at 298.15 K (kcal/mol): -1518.829686199