Molecule SMILES: CC1C(C#N)N1C(N)=O
Rotational constants A, B, C (GHz): 2.13079, 1.6171, 1.19062
Dipole moment mu (Debye): 2.9305
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1073.5501
Zero-point vibrational energy (Hartree): 0.123141
Internal energy at 0 K (Hartree): -434.09267
Internal energy at 298.15 K (Hartree): -434.08325
Enthalpy at 298.15 K (Hartree): -434.082305
Free energy at 298.15 K (Hartree): -434.127164
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -1594.335334133
Atomization energy at 298.15 K (kcal/mol): -1602.6441808021
Atomization enthalpy at 298.15 K (kcal/mol): -1611.5334732961
Atomization free energy at 298.15 K (kcal/mol): -1485.8578533031