Molecule SMILES: N=C1C=CNC(=O)N=C1
Rotational constants A, B, C (GHz): 3.27009, 1.42177, 1.04798
Dipole moment mu (Debye): 2.7524
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1073.5613
Zero-point vibrational energy (Hartree): 0.103573
Internal energy at 0 K (Hartree): -432.90189
Internal energy at 298.15 K (Hartree): -432.89468
Enthalpy at 298.15 K (Hartree): -432.893736
Free energy at 298.15 K (Hartree): -432.934034
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1474.961787027
Atomization energy at 298.15 K (kcal/mol): -1482.880323098
Atomization enthalpy at 298.15 K (kcal/mol): -1490.584251091
Atomization free energy at 298.15 K (kcal/mol): -1378.380621819