Molecule SMILES: NC1=CC=C(N1)OC=N
Rotational constants A, B, C (GHz): 5.89174, 0.8419, 0.75528
Dipole moment mu (Debye): 3.0329
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1452.5937
Zero-point vibrational energy (Hartree): 0.125161
Internal energy at 0 K (Hartree): -434.086659
Internal energy at 298.15 K (Hartree): -434.077907
Enthalpy at 298.15 K (Hartree): -434.076963
Free energy at 298.15 K (Hartree): -434.120827
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1590.563377534
Atomization energy at 298.15 K (kcal/mol): -1599.291400215
Atomization enthalpy at 298.15 K (kcal/mol): -1608.181320218
Atomization free energy at 298.15 K (kcal/mol): -1481.88132877