Molecule SMILES: OC1C(=O)C2NC12C#N
Rotational constants A, B, C (GHz): 3.00231, 1.29891, 1.11889
Dipole moment mu (Debye): 2.4189
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1057.8948
Zero-point vibrational energy (Hartree): 0.088685
Internal energy at 0 K (Hartree): -452.711465
Internal energy at 298.15 K (Hartree): -452.703719
Enthalpy at 298.15 K (Hartree): -452.702775
Free energy at 298.15 K (Hartree): -452.744035
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1367.739324197
Atomization energy at 298.15 K (kcal/mol): -1374.4329627
Atomization enthalpy at 298.15 K (kcal/mol): -1381.543894688
Atomization free energy at 298.15 K (kcal/mol): -1278.163041956