Molecule SMILES: NC(=O)C1N=CNC1=O
Rotational constants A, B, C (GHz): 2.65973, 1.65896, 1.08996
Dipole moment mu (Debye): 3.9447
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1031.1906
Zero-point vibrational energy (Hartree): 0.102508
Internal energy at 0 K (Hartree): -470.081304
Internal energy at 298.15 K (Hartree): -470.073626
Enthalpy at 298.15 K (Hartree): -470.072682
Free energy at 298.15 K (Hartree): -470.114065
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1450.86983399
Atomization energy at 298.15 K (kcal/mol): -1458.49406834
Atomization enthalpy at 298.15 K (kcal/mol): -1466.197996333
Atomization free energy at 298.15 K (kcal/mol): -1354.419818163