Molecule SMILES: NC1=C(O)C=CC(=N)O1
Rotational constants A, B, C (GHz): 3.08758, 1.44382, 0.98734
Dipole moment mu (Debye): 4.0676
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1120.5076
Zero-point vibrational energy (Hartree): 0.112982
Internal energy at 0 K (Hartree): -453.975497
Internal energy at 298.15 K (Hartree): -453.96739
Enthalpy at 298.15 K (Hartree): -453.966446
Free energy at 298.15 K (Hartree): -454.007827
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1533.0791605711
Atomization energy at 298.15 K (kcal/mol): -1541.323373813
Atomization enthalpy at 298.15 K (kcal/mol): -1549.620297811
Atomization free energy at 298.15 K (kcal/mol): -1429.981314398