Molecule SMILES: O=C1NC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.46911, 1.9927, 1.61787
Dipole moment mu (Debye): 5.1405
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 778.9122
Zero-point vibrational energy (Hartree): 0.084787
Internal energy at 0 K (Hartree): -377.519989
Internal energy at 298.15 K (Hartree): -377.513571
Enthalpy at 298.15 K (Hartree): -377.512627
Free energy at 298.15 K (Hartree): -377.550782
Heat capacity at 298.15 K (cal/mol K): 23.734
Atomization energy at 0 K (kcal/mol): -1288.110314624
Atomization energy at 298.15 K (kcal/mol): -1294.7487323351
Atomization enthalpy at 298.15 K (kcal/mol): -1301.267295827
Atomization free energy at 298.15 K (kcal/mol): -1206.8020909671