Molecule SMILES: NC1=NC2C(O1)C2C=O
Rotational constants A, B, C (GHz): 3.09754, 1.28317, 1.14443
Dipole moment mu (Debye): 4.4234
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1081.072
Zero-point vibrational energy (Hartree): 0.113214
Internal energy at 0 K (Hartree): -453.952489
Internal energy at 298.15 K (Hartree): -453.944796
Enthalpy at 298.15 K (Hartree): -453.943852
Free energy at 298.15 K (Hartree): -453.984991
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1518.641433499
Atomization energy at 298.15 K (kcal/mol): -1527.145435467
Atomization enthalpy at 298.15 K (kcal/mol): -1535.442359465
Atomization free energy at 298.15 K (kcal/mol): -1415.651518874