Molecule SMILES: NC(=O)C1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.23012, 1.55126, 1.35861
Dipole moment mu (Debye): 2.6341
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1016.989
Zero-point vibrational energy (Hartree): 0.123453
Internal energy at 0 K (Hartree): -475.046883
Internal energy at 298.15 K (Hartree): -475.038259
Enthalpy at 298.15 K (Hartree): -475.037315
Free energy at 298.15 K (Hartree): -475.080496
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1589.802836626
Atomization energy at 298.15 K (kcal/mol): -1598.611180459
Atomization enthalpy at 298.15 K (kcal/mol): -1607.501100462
Atomization free energy at 298.15 K (kcal/mol): -1480.876686861