Molecule SMILES: CCNC(=N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.43395, 1.12913, 0.77996
Dipole moment mu (Debye): 2.1953
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.1211
HOMO-LUMO gap (Hartree): 0.1113
Electronic spatial extent r2 (Bohr^2): 1421.4409
Zero-point vibrational energy (Hartree): 0.133632
Internal energy at 0 K (Hartree): -455.164827
Internal energy at 298.15 K (Hartree): -455.154812
Enthalpy at 298.15 K (Hartree): -455.153868
Free energy at 298.15 K (Hartree): -455.201161
Heat capacity at 298.15 K (cal/mol K): 34.203
Atomization energy at 0 K (kcal/mol): -1651.542819627
Atomization energy at 298.15 K (kcal/mol): -1660.366851185
Atomization enthalpy at 298.15 K (kcal/mol): -1669.849767193
Atomization free energy at 298.15 K (kcal/mol): -1537.586557718