Molecule SMILES: CNC12C(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.13031, 1.59936, 1.271
Dipole moment mu (Debye): 3.7591
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1072.7974
Zero-point vibrational energy (Hartree): 0.135546
Internal energy at 0 K (Hartree): -455.112065
Internal energy at 298.15 K (Hartree): -455.103218
Enthalpy at 298.15 K (Hartree): -455.102274
Free energy at 298.15 K (Hartree): -455.145647
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1618.434189769
Atomization energy at 298.15 K (kcal/mol): -1627.991151839
Atomization enthalpy at 298.15 K (kcal/mol): -1637.474067847
Atomization free energy at 298.15 K (kcal/mol): -1502.751023092