Molecule SMILES: OCC1=NCC(O)CO1
Rotational constants A, B, C (GHz): 4.24306, 0.97999, 0.82289
Dipole moment mu (Debye): 4.0426
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1356.089
Zero-point vibrational energy (Hartree): 0.148003
Internal energy at 0 K (Hartree): -476.229455
Internal energy at 298.15 K (Hartree): -476.22064
Enthalpy at 298.15 K (Hartree): -476.219696
Free energy at 298.15 K (Hartree): -476.263098
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1704.02578986
Atomization energy at 298.15 K (kcal/mol): -1714.491384962
Atomization enthalpy at 298.15 K (kcal/mol): -1724.567296975
Atomization free energy at 298.15 K (kcal/mol): -1581.7475035931