Molecule SMILES: NC1=CC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 3.76441, 1.13735, 0.93338
Dipole moment mu (Debye): 3.242
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1244.587
Zero-point vibrational energy (Hartree): 0.137765
Internal energy at 0 K (Hartree): -418.006321
Internal energy at 298.15 K (Hartree): -417.998176
Enthalpy at 298.15 K (Hartree): -417.997232
Free energy at 298.15 K (Hartree): -418.039428
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1688.7547308361
Atomization energy at 298.15 K (kcal/mol): -1698.752831733
Atomization enthalpy at 298.15 K (kcal/mol): -1708.235747741
Atomization free energy at 298.15 K (kcal/mol): -1573.029521056