Molecule SMILES: OCC1OCCC1C=O
Rotational constants A, B, C (GHz): 1.9254, 1.49558, 0.9104
Dipole moment mu (Debye): 3.4458
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1269.347
Zero-point vibrational energy (Hartree): 0.158953
Internal energy at 0 K (Hartree): -460.168837
Internal energy at 298.15 K (Hartree): -460.159728
Enthalpy at 298.15 K (Hartree): -460.158784
Free energy at 298.15 K (Hartree): -460.204214
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1814.5916206421
Atomization energy at 298.15 K (kcal/mol): -1825.761908351
Atomization enthalpy at 298.15 K (kcal/mol): -1836.430816369
Atomization free energy at 298.15 K (kcal/mol): -1687.024061014