Molecule SMILES: NC(=O)C1C2CN2C1=O
Rotational constants A, B, C (GHz): 2.63806, 1.63054, 1.14444
Dipole moment mu (Debye): 0.6288
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1027.6458
Zero-point vibrational energy (Hartree): 0.112746
Internal energy at 0 K (Hartree): -453.955607
Internal energy at 298.15 K (Hartree): -453.947638
Enthalpy at 298.15 K (Hartree): -453.946694
Free energy at 298.15 K (Hartree): -453.988703
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1520.598006561
Atomization energy at 298.15 K (kcal/mol): -1528.928816045
Atomization enthalpy at 298.15 K (kcal/mol): -1537.225740043
Atomization free energy at 298.15 K (kcal/mol): -1417.980832282