Molecule SMILES: CNc1cc(on1)CO
Rotational constants A, B, C (GHz): 3.38673, 0.99252, 0.78415
Dipole moment mu (Debye): 2.8867
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1423.2885
Zero-point vibrational energy (Hartree): 0.135918
Internal energy at 0 K (Hartree): -455.127995
Internal energy at 298.15 K (Hartree): -455.118897
Enthalpy at 298.15 K (Hartree): -455.117953
Free energy at 298.15 K (Hartree): -455.162702
Heat capacity at 298.15 K (cal/mol K): 32.242
Atomization energy at 0 K (kcal/mol): -1628.430408139
Atomization energy at 298.15 K (kcal/mol): -1637.82986545
Atomization enthalpy at 298.15 K (kcal/mol): -1647.312781458
Atomization free energy at 298.15 K (kcal/mol): -1513.453189087