Molecule SMILES: OC(C=O)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.84228, 1.08456, 0.95596
Dipole moment mu (Debye): 3.9183
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1197.4836
Zero-point vibrational energy (Hartree): 0.113503
Internal energy at 0 K (Hartree): -453.987021
Internal energy at 298.15 K (Hartree): -453.979128
Enthalpy at 298.15 K (Hartree): -453.978184
Free energy at 298.15 K (Hartree): -454.020237
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1540.3105742871
Atomization energy at 298.15 K (kcal/mol): -1548.689074455
Atomization enthalpy at 298.15 K (kcal/mol): -1556.985998453
Atomization free energy at 298.15 K (kcal/mol): -1437.768701088