Molecule SMILES: O=C1NC2C(N1)C2C#N
Rotational constants A, B, C (GHz): 2.58967, 1.67768, 1.34223
Dipole moment mu (Debye): 5.7546
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 949.3769
Zero-point vibrational energy (Hartree): 0.103304
Internal energy at 0 K (Hartree): -432.908704
Internal energy at 298.15 K (Hartree): -432.901421
Enthalpy at 298.15 K (Hartree): -432.900477
Free energy at 298.15 K (Hartree): -432.94066
Heat capacity at 298.15 K (cal/mol K): 27.579
Atomization energy at 0 K (kcal/mol): -1479.237633353
Atomization energy at 298.15 K (kcal/mol): -1487.110361267
Atomization enthalpy at 298.15 K (kcal/mol): -1494.81428926
Atomization free energy at 298.15 K (kcal/mol): -1382.538496453