Molecule SMILES: O=CC1C(C#N)N1C=O
Rotational constants A, B, C (GHz): 1.89752, 1.81944, 1.39173
Dipole moment mu (Debye): 6.4645
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 972.5664
Zero-point vibrational energy (Hartree): 0.087039
Internal energy at 0 K (Hartree): -452.740512
Internal energy at 298.15 K (Hartree): -452.732095
Enthalpy at 298.15 K (Hartree): -452.73115
Free energy at 298.15 K (Hartree): -452.774208
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1385.9665781201
Atomization energy at 298.15 K (kcal/mol): -1392.2391580841
Atomization enthalpy at 298.15 K (kcal/mol): -1399.3494625631
Atomization free energy at 298.15 K (kcal/mol): -1297.096871013