Molecule SMILES: OC1C2NC1(C#N)C2=O
Rotational constants A, B, C (GHz): 2.03928, 1.86978, 1.17435
Dipole moment mu (Debye): 4.0712
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1005.7659
Zero-point vibrational energy (Hartree): 0.089311
Internal energy at 0 K (Hartree): -452.689036
Internal energy at 298.15 K (Hartree): -452.681613
Enthalpy at 298.15 K (Hartree): -452.680669
Free energy at 298.15 K (Hartree): -452.721093
Heat capacity at 298.15 K (cal/mol K): 27.73
Atomization energy at 0 K (kcal/mol): -1353.664924836
Atomization energy at 298.15 K (kcal/mol): -1360.5612487461
Atomization enthalpy at 298.15 K (kcal/mol): -1367.672180734
Atomization free energy at 298.15 K (kcal/mol): -1263.7667304781