Molecule SMILES: c1nc(c(o1)CC#N)O
Rotational constants A, B, C (GHz): 3.08337, 1.20303, 0.95397
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1162.7787
Zero-point vibrational energy (Hartree): 0.090052
Internal energy at 0 K (Hartree): -452.787634
Internal energy at 298.15 K (Hartree): -452.77987
Enthalpy at 298.15 K (Hartree): -452.778926
Free energy at 298.15 K (Hartree): -452.820943
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1415.5360572181
Atomization energy at 298.15 K (kcal/mol): -1422.2184005591
Atomization enthalpy at 298.15 K (kcal/mol): -1429.3293325471
Atomization free energy at 298.15 K (kcal/mol): -1326.423504128