Molecule SMILES: NC1=NC2(CC2O1)C=O
Rotational constants A, B, C (GHz): 4.2824, 1.2012, 1.05549
Dipole moment mu (Debye): 3.7528
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1103.2642
Zero-point vibrational energy (Hartree): 0.112782
Internal energy at 0 K (Hartree): -453.960496
Internal energy at 298.15 K (Hartree): -453.952812
Enthalpy at 298.15 K (Hartree): -453.951868
Free energy at 298.15 K (Hartree): -453.99258
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1523.665898062
Atomization energy at 298.15 K (kcal/mol): -1532.175547611
Atomization enthalpy at 298.15 K (kcal/mol): -1540.472471609
Atomization free energy at 298.15 K (kcal/mol): -1420.413684675