Molecule SMILES: OCC1OC2C1NC2=O
Rotational constants A, B, C (GHz): 3.184, 1.17225, 1.14099
Dipole moment mu (Debye): 3.6958
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1117.739
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -475.001533
Internal energy at 298.15 K (Hartree): -474.993656
Enthalpy at 298.15 K (Hartree): -474.992711
Free energy at 298.15 K (Hartree): -475.034453
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1561.3453034761
Atomization energy at 298.15 K (kcal/mol): -1570.622396532
Atomization enthalpy at 298.15 K (kcal/mol): -1579.511689026
Atomization free energy at 298.15 K (kcal/mol): -1451.984289974