Molecule SMILES: OCC1=NCC(O1)C=O
Rotational constants A, B, C (GHz): 3.38992, 1.08135, 0.94773
Dipole moment mu (Debye): 3.8156
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1239.6564
Zero-point vibrational energy (Hartree): 0.123165
Internal energy at 0 K (Hartree): -475.037029
Internal energy at 298.15 K (Hartree): -475.028277
Enthalpy at 298.15 K (Hartree): -475.027333
Free energy at 298.15 K (Hartree): -475.071577
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1583.6193629401
Atomization energy at 298.15 K (kcal/mol): -1592.347385621
Atomization enthalpy at 298.15 K (kcal/mol): -1601.237305624
Atomization free energy at 298.15 K (kcal/mol): -1475.27993409