Molecule SMILES: CC(NC(N)=O)C=O
Rotational constants A, B, C (GHz): 4.41771, 1.05181, 1.01072
Dipole moment mu (Debye): 3.8142
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1180.7354
Zero-point vibrational energy (Hartree): 0.128897
Internal energy at 0 K (Hartree): -417.110603
Internal energy at 298.15 K (Hartree): -417.101492
Enthalpy at 298.15 K (Hartree): -417.100548
Free energy at 298.15 K (Hartree): -417.145209
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1521.364822559
Atomization energy at 298.15 K (kcal/mol): -1529.866942
Atomization enthalpy at 298.15 K (kcal/mol): -1538.757489512
Atomization free energy at 298.15 K (kcal/mol): -1415.451343503