Molecule SMILES: c1nc(nn1CC#N)O
Rotational constants A, B, C (GHz): 4.26341, 0.9928, 0.90645
Dipole moment mu (Debye): 4.0229
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1227.8384
Zero-point vibrational energy (Hartree): 0.091113
Internal energy at 0 K (Hartree): -448.954843
Internal energy at 298.15 K (Hartree): -448.947234
Enthalpy at 298.15 K (Hartree): -448.946289
Free energy at 298.15 K (Hartree): -448.988164
Heat capacity at 298.15 K (cal/mol K): 26.968
Atomization energy at 0 K (kcal/mol): -1359.58609976
Atomization energy at 298.15 K (kcal/mol): -1366.365079487
Atomization enthalpy at 298.15 K (kcal/mol): -1373.475383966
Atomization free energy at 298.15 K (kcal/mol): -1270.120886612