Molecule SMILES: Cc1c[nH]c(=NC)o1
Rotational constants A, B, C (GHz): 4.47434, 1.53023, 1.15699
Dipole moment mu (Debye): 3.3022
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1027.9647
Zero-point vibrational energy (Hartree): 0.129684
Internal energy at 0 K (Hartree): -379.9483
Internal energy at 298.15 K (Hartree): -379.939758
Enthalpy at 298.15 K (Hartree): -379.938814
Free energy at 298.15 K (Hartree): -379.981937
Heat capacity at 298.15 K (cal/mol K): 29.726
Atomization energy at 0 K (kcal/mol): -1556.194082095
Atomization energy at 298.15 K (kcal/mol): -1565.053881666
Atomization enthalpy at 298.15 K (kcal/mol): -1573.944429178
Atomization free energy at 298.15 K (kcal/mol): -1449.92857049