Molecule SMILES: OCC(OC=N)C1CO1
Rotational constants A, B, C (GHz): 1.8785, 1.57774, 1.13929
Dipole moment mu (Debye): 3.3075
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1149.4985
Zero-point vibrational energy (Hartree): 0.146343
Internal energy at 0 K (Hartree): -476.179069
Internal energy at 298.15 K (Hartree): -476.169754
Enthalpy at 298.15 K (Hartree): -476.168809
Free energy at 298.15 K (Hartree): -476.213762
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1672.4081213861
Atomization energy at 298.15 K (kcal/mol): -1682.559961988
Atomization enthalpy at 298.15 K (kcal/mol): -1692.635246492
Atomization free energy at 298.15 K (kcal/mol): -1550.788719569