Molecule SMILES: NC1=NC(CO1)C#N
Rotational constants A, B, C (GHz): 4.74215, 1.476, 1.27341
Dipole moment mu (Debye): 4.4908
Isotropic polarizability alpha (Bohr^3): 59.49
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 918.5814
Zero-point vibrational energy (Hartree): 0.097463
Internal energy at 0 K (Hartree): -394.81331
Internal energy at 298.15 K (Hartree): -394.806116
Enthalpy at 298.15 K (Hartree): -394.805172
Free energy at 298.15 K (Hartree): -394.845486
Heat capacity at 298.15 K (cal/mol K): 25.702
Atomization energy at 0 K (kcal/mol): -1323.225090755
Atomization energy at 298.15 K (kcal/mol): -1330.264486717
Atomization enthalpy at 298.15 K (kcal/mol): -1337.376046214
Atomization free energy at 298.15 K (kcal/mol): -1235.79112424