Molecule SMILES: c1c(oc(n1)N)CC#N
Rotational constants A, B, C (GHz): 3.82054, 1.02874, 0.88015
Dipole moment mu (Debye): 2.6164
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1262.1951
Zero-point vibrational energy (Hartree): 0.102402
Internal energy at 0 K (Hartree): -432.916694
Internal energy at 298.15 K (Hartree): -432.908709
Enthalpy at 298.15 K (Hartree): -432.907765
Free energy at 298.15 K (Hartree): -432.950007
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1484.251430263
Atomization energy at 298.15 K (kcal/mol): -1491.683646859
Atomization enthalpy at 298.15 K (kcal/mol): -1499.387574852
Atomization free energy at 298.15 K (kcal/mol): -1388.403823076