Molecule SMILES: ON=C1C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.33475, 1.59954, 1.05224
Dipole moment mu (Debye): 2.9203
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1096.2731
Zero-point vibrational energy (Hartree): 0.112932
Internal energy at 0 K (Hartree): -491.067254
Internal energy at 298.15 K (Hartree): -491.058853
Enthalpy at 298.15 K (Hartree): -491.057909
Free energy at 298.15 K (Hartree): -491.100741
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1453.981651121
Atomization energy at 298.15 K (kcal/mol): -1462.040749208
Atomization enthalpy at 298.15 K (kcal/mol): -1470.337673206
Atomization free energy at 298.15 K (kcal/mol): -1351.353809189