Molecule SMILES: c1c(oc(n1)CC#N)N
Rotational constants A, B, C (GHz): 3.67772, 1.06128, 0.88796
Dipole moment mu (Debye): 3.8074
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1252.2852
Zero-point vibrational energy (Hartree): 0.102022
Internal energy at 0 K (Hartree): -432.9103
Internal energy at 298.15 K (Hartree): -432.902172
Enthalpy at 298.15 K (Hartree): -432.901228
Free energy at 298.15 K (Hartree): -432.943902
Heat capacity at 298.15 K (cal/mol K): 29.037
Atomization energy at 0 K (kcal/mol): -1480.239137717
Atomization energy at 298.15 K (kcal/mol): -1487.581620526
Atomization enthalpy at 298.15 K (kcal/mol): -1495.285548519
Atomization free energy at 298.15 K (kcal/mol): -1384.572880631