Molecule SMILES: CC(C=O)C1NC1C=O
Rotational constants A, B, C (GHz): 2.15979, 1.18887, 0.84058
Dipole moment mu (Debye): 5.0139
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1361.5944
Zero-point vibrational energy (Hartree): 0.144568
Internal energy at 0 K (Hartree): -439.072578
Internal energy at 298.15 K (Hartree): -439.062808
Enthalpy at 298.15 K (Hartree): -439.061864
Free energy at 298.15 K (Hartree): -439.109022
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1742.2599132301
Atomization energy at 298.15 K (kcal/mol): -1752.126864746
Atomization enthalpy at 298.15 K (kcal/mol): -1762.202776759
Atomization free energy at 298.15 K (kcal/mol): -1621.995303344