Molecule SMILES: c1c(cnc(n1)O)C#N
Rotational constants A, B, C (GHz): 5.99687, 1.04412, 0.88928
Dipole moment mu (Debye): 3.0269
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1172.41
Zero-point vibrational energy (Hartree): 0.080571
Internal energy at 0 K (Hartree): -431.746997
Internal energy at 298.15 K (Hartree): -431.740212
Enthalpy at 298.15 K (Hartree): -431.739268
Free energy at 298.15 K (Hartree): -431.778518
Heat capacity at 298.15 K (cal/mol K): 25.053
Atomization energy at 0 K (kcal/mol): -1378.1076554041
Atomization energy at 298.15 K (kcal/mol): -1384.515777312
Atomization enthalpy at 298.15 K (kcal/mol): -1391.033713295
Atomization free energy at 298.15 K (kcal/mol): -1294.506513861