Molecule SMILES: N=C1CC(=O)NC(=O)O1
Rotational constants A, B, C (GHz): 2.07386, 1.90907, 1.02308
Dipole moment mu (Debye): 0.7653
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1060.2704
Zero-point vibrational energy (Hartree): 0.090467
Internal energy at 0 K (Hartree): -489.974766
Internal energy at 298.15 K (Hartree): -489.967444
Enthalpy at 298.15 K (Hartree): -489.9665
Free energy at 298.15 K (Hartree): -490.007264
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1396.287218643
Atomization energy at 298.15 K (kcal/mol): -1403.246293453
Atomization enthalpy at 298.15 K (kcal/mol): -1410.357225441
Atomization free energy at 298.15 K (kcal/mol): -1306.409732082