Molecule SMILES: CC(=NC(C=O)C=O)N
Rotational constants A, B, C (GHz): 2.66947, 1.09213, 0.83391
Dipole moment mu (Debye): 3.9483
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1362.2036
Zero-point vibrational energy (Hartree): 0.132462
Internal energy at 0 K (Hartree): -455.167787
Internal energy at 298.15 K (Hartree): -455.157816
Enthalpy at 298.15 K (Hartree): -455.156872
Free energy at 298.15 K (Hartree): -455.20312
Heat capacity at 298.15 K (cal/mol K): 34.772
Atomization energy at 0 K (kcal/mol): -1653.400246267
Atomization energy at 298.15 K (kcal/mol): -1662.2518882211
Atomization enthalpy at 298.15 K (kcal/mol): -1671.734804229
Atomization free energy at 298.15 K (kcal/mol): -1538.815847849