Molecule SMILES: NC1=NC(=CO1)C1CO1
Rotational constants A, B, C (GHz): 5.62154, 0.96487, 0.86893
Dipole moment mu (Debye): 2.8437
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1281.9586
Zero-point vibrational energy (Hartree): 0.113644
Internal energy at 0 K (Hartree): -453.952666
Internal energy at 298.15 K (Hartree): -453.944914
Enthalpy at 298.15 K (Hartree): -453.943969
Free energy at 298.15 K (Hartree): -453.985379
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1518.752502592
Atomization energy at 298.15 K (kcal/mol): -1527.219481529
Atomization enthalpy at 298.15 K (kcal/mol): -1535.515778018
Atomization free energy at 298.15 K (kcal/mol): -1415.894992366