Molecule SMILES: OCC1C(O)CN1C=O
Rotational constants A, B, C (GHz): 1.98134, 1.43417, 0.89555
Dipole moment mu (Debye): 4.7153
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1271.7229
Zero-point vibrational energy (Hartree): 0.146166
Internal energy at 0 K (Hartree): -476.215871
Internal energy at 298.15 K (Hartree): -476.206111
Enthalpy at 298.15 K (Hartree): -476.205166
Free energy at 298.15 K (Hartree): -476.251597
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1695.5017076041
Atomization energy at 298.15 K (kcal/mol): -1705.3743067011
Atomization enthalpy at 298.15 K (kcal/mol): -1715.4495912051
Atomization free energy at 298.15 K (kcal/mol): -1574.530522584