Molecule SMILES: Cc1cocc1NC=N
Rotational constants A, B, C (GHz): 2.94917, 1.28679, 0.90092
Dipole moment mu (Debye): 3.5259
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1251.9244
Zero-point vibrational energy (Hartree): 0.136916
Internal energy at 0 K (Hartree): -418.039764
Internal energy at 298.15 K (Hartree): -418.031166
Enthalpy at 298.15 K (Hartree): -418.030222
Free energy at 298.15 K (Hartree): -418.073229
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1709.7405143231
Atomization energy at 298.15 K (kcal/mol): -1719.454353643
Atomization enthalpy at 298.15 K (kcal/mol): -1728.937269651
Atomization free energy at 298.15 K (kcal/mol): -1594.2399527651