Molecule SMILES: C(#N)c1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.82398, 1.31071, 0.97613
Dipole moment mu (Debye): 3.88
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): -0.1434
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1056.8378
Zero-point vibrational energy (Hartree): 0.055236
Internal energy at 0 K (Hartree): -463.779651
Internal energy at 298.15 K (Hartree): -463.772855
Enthalpy at 298.15 K (Hartree): -463.771911
Free energy at 298.15 K (Hartree): -463.81149
Heat capacity at 298.15 K (cal/mol K): 23.908
Atomization energy at 0 K (kcal/mol): -1101.389991602
Atomization energy at 298.15 K (kcal/mol): -1106.012850405
Atomization enthalpy at 298.15 K (kcal/mol): -1111.344794378
Atomization free energy at 298.15 K (kcal/mol): -1030.743145855