Molecule SMILES: C(c1c(n[nH]n1)C#N)O
Rotational constants A, B, C (GHz): 2.0398, 1.80698, 1.00772
Dipole moment mu (Debye): 5.1999
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1088.292
Zero-point vibrational energy (Hartree): 0.091294
Internal energy at 0 K (Hartree): -448.933062
Internal energy at 298.15 K (Hartree): -448.925205
Enthalpy at 298.15 K (Hartree): -448.924261
Free energy at 298.15 K (Hartree): -448.966893
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1345.918326231
Atomization energy at 298.15 K (kcal/mol): -1352.541683726
Atomization enthalpy at 298.15 K (kcal/mol): -1359.652615714
Atomization free energy at 298.15 K (kcal/mol): -1256.7731426731