Molecule SMILES: CNC(=NCC=O)C=O
Rotational constants A, B, C (GHz): 2.5692, 0.85381, 0.659
Dipole moment mu (Debye): 2.8735
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1505
Electronic spatial extent r2 (Bohr^2): 1627.4464
Zero-point vibrational energy (Hartree): 0.132051
Internal energy at 0 K (Hartree): -455.153691
Internal energy at 298.15 K (Hartree): -455.143149
Enthalpy at 298.15 K (Hartree): -455.142205
Free energy at 298.15 K (Hartree): -455.19154
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1644.554879403
Atomization energy at 298.15 K (kcal/mol): -1653.048213718
Atomization enthalpy at 298.15 K (kcal/mol): -1662.531129726
Atomization free energy at 298.15 K (kcal/mol): -1531.549293629