Molecule SMILES: O=CNC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.05016, 1.18546, 0.97393
Dipole moment mu (Debye): 5.0456
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1183.5488
Zero-point vibrational energy (Hartree): 0.112715
Internal energy at 0 K (Hartree): -453.930203
Internal energy at 298.15 K (Hartree): -453.922243
Enthalpy at 298.15 K (Hartree): -453.921299
Free energy at 298.15 K (Hartree): -453.963694
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1504.656767925
Atomization energy at 298.15 K (kcal/mol): -1512.99322499
Atomization enthalpy at 298.15 K (kcal/mol): -1521.290148988
Atomization free energy at 298.15 K (kcal/mol): -1402.287459701