Molecule SMILES: c1c(c(ncn1)O)C#N
Rotational constants A, B, C (GHz): 3.08027, 1.56793, 1.03904
Dipole moment mu (Debye): 3.3943
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1027.685
Zero-point vibrational energy (Hartree): 0.08058
Internal energy at 0 K (Hartree): -431.745658
Internal energy at 298.15 K (Hartree): -431.738851
Enthalpy at 298.15 K (Hartree): -431.737907
Free energy at 298.15 K (Hartree): -431.777151
Heat capacity at 298.15 K (cal/mol K): 25.091
Atomization energy at 0 K (kcal/mol): -1377.267420853
Atomization energy at 298.15 K (kcal/mol): -1383.6617375631
Atomization enthalpy at 298.15 K (kcal/mol): -1390.179673546
Atomization free energy at 298.15 K (kcal/mol): -1293.648709058