Molecule SMILES: c1c(c(c([nH]1)N)O)C#N
Rotational constants A, B, C (GHz): 3.39392, 1.28008, 0.93412
Dipole moment mu (Debye): 4.6822
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1156.4645
Zero-point vibrational energy (Hartree): 0.102574
Internal energy at 0 K (Hartree): -432.913234
Internal energy at 298.15 K (Hartree): -432.904779
Enthalpy at 298.15 K (Hartree): -432.903834
Free energy at 298.15 K (Hartree): -432.946329
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1482.080249123
Atomization energy at 298.15 K (kcal/mol): -1489.217536489
Atomization enthalpy at 298.15 K (kcal/mol): -1496.920836973
Atomization free energy at 298.15 K (kcal/mol): -1386.095844974