Molecule SMILES: c1cc(oc1CC#N)N
Rotational constants A, B, C (GHz): 3.57429, 1.03613, 0.87647
Dipole moment mu (Debye): 3.7575
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1286.6008
Zero-point vibrational energy (Hartree): 0.113401
Internal energy at 0 K (Hartree): -416.850237
Internal energy at 298.15 K (Hartree): -416.841909
Enthalpy at 298.15 K (Hartree): -416.840965
Free energy at 298.15 K (Hartree): -416.883966
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1591.153235994
Atomization energy at 298.15 K (kcal/mol): -1599.2593972561
Atomization enthalpy at 298.15 K (kcal/mol): -1607.556321254
Atomization free energy at 298.15 K (kcal/mol): -1489.189298584