Molecule SMILES: NC1=NC2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.63865, 1.61173, 1.34452
Dipole moment mu (Debye): 1.9407
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 974.8926
Zero-point vibrational energy (Hartree): 0.113222
Internal energy at 0 K (Hartree): -453.958503
Internal energy at 298.15 K (Hartree): -453.950665
Enthalpy at 298.15 K (Hartree): -453.949721
Free energy at 298.15 K (Hartree): -453.990599
Heat capacity at 298.15 K (cal/mol K): 30.196
Atomization energy at 0 K (kcal/mol): -1522.415272625
Atomization energy at 298.15 K (kcal/mol): -1530.828285788
Atomization enthalpy at 298.15 K (kcal/mol): -1539.125209786
Atomization free energy at 298.15 K (kcal/mol): -1419.170589346