Molecule SMILES: c1nc(c(=O)on1)C#N
Rotational constants A, B, C (GHz): 3.26777, 1.55382, 1.05308
Dipole moment mu (Debye): 3.58
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2997
LUMO energy (Hartree): -0.1532
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 990.9384
Zero-point vibrational energy (Hartree): 0.054026
Internal energy at 0 K (Hartree): -467.59237
Internal energy at 298.15 K (Hartree): -467.585483
Enthalpy at 298.15 K (Hartree): -467.584539
Free energy at 298.15 K (Hartree): -467.624276
Heat capacity at 298.15 K (cal/mol K): 24.254
Atomization energy at 0 K (kcal/mol): -1144.744588412
Atomization energy at 298.15 K (kcal/mol): -1149.3109714051
Atomization enthalpy at 298.15 K (kcal/mol): -1154.642915378
Atomization free energy at 298.15 K (kcal/mol): -1074.4999759341