Molecule SMILES: OCC1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 4.94019, 0.84848, 0.77462
Dipole moment mu (Debye): 1.9775
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1428.6013
Zero-point vibrational energy (Hartree): 0.135131
Internal energy at 0 K (Hartree): -458.971031
Internal energy at 298.15 K (Hartree): -458.962321
Enthalpy at 298.15 K (Hartree): -458.961376
Free energy at 298.15 K (Hartree): -459.005233
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1690.8091953021
Atomization energy at 298.15 K (kcal/mol): -1700.452753614
Atomization enthalpy at 298.15 K (kcal/mol): -1709.935042113
Atomization free energy at 298.15 K (kcal/mol): -1575.875274371