Molecule SMILES: CNC1=NCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.3989, 1.23246, 0.91488
Dipole moment mu (Debye): 3.4997
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1183
Electronic spatial extent r2 (Bohr^2): 1213.7155
Zero-point vibrational energy (Hartree): 0.11209
Internal energy at 0 K (Hartree): -453.979704
Internal energy at 298.15 K (Hartree): -453.970872
Enthalpy at 298.15 K (Hartree): -453.969928
Free energy at 298.15 K (Hartree): -454.014146
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1535.719090934
Atomization energy at 298.15 K (kcal/mol): -1543.508360151
Atomization enthalpy at 298.15 K (kcal/mol): -1551.805284149
Atomization free energy at 298.15 K (kcal/mol): -1433.946543769