Molecule SMILES: OCC1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.32511, 1.58978, 0.98304
Dipole moment mu (Debye): 4.1571
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1135.8744
Zero-point vibrational energy (Hartree): 0.124802
Internal energy at 0 K (Hartree): -475.080329
Internal energy at 298.15 K (Hartree): -475.072056
Enthalpy at 298.15 K (Hartree): -475.071112
Free energy at 298.15 K (Hartree): -475.113833
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1610.7905026401
Atomization energy at 298.15 K (kcal/mol): -1619.819102132
Atomization enthalpy at 298.15 K (kcal/mol): -1628.7090221351
Atomization free energy at 298.15 K (kcal/mol): -1501.795954394