Molecule SMILES: OCC1(CC=O)CCO1
Rotational constants A, B, C (GHz): 2.67649, 1.22088, 1.02729
Dipole moment mu (Debye): 4.0833
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1218.4343
Zero-point vibrational energy (Hartree): 0.157037
Internal energy at 0 K (Hartree): -460.14561
Internal energy at 298.15 K (Hartree): -460.136091
Enthalpy at 298.15 K (Hartree): -460.135147
Free energy at 298.15 K (Hartree): -460.180757
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1800.0164690991
Atomization energy at 298.15 K (kcal/mol): -1810.9294781181
Atomization enthalpy at 298.15 K (kcal/mol): -1821.5983861361
Atomization free energy at 298.15 K (kcal/mol): -1672.304582401