Molecule SMILES: NC1=NC2CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.18664, 1.44486, 1.4407
Dipole moment mu (Debye): 2.5503
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 957.9374
Zero-point vibrational energy (Hartree): 0.114327
Internal energy at 0 K (Hartree): -453.95129
Internal energy at 298.15 K (Hartree): -453.944148
Enthalpy at 298.15 K (Hartree): -453.943204
Free energy at 298.15 K (Hartree): -453.982688
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1517.889050208
Atomization energy at 298.15 K (kcal/mol): -1526.738809635
Atomization enthalpy at 298.15 K (kcal/mol): -1535.035733633
Atomization free energy at 298.15 K (kcal/mol): -1414.206365647