Molecule SMILES: Cc1c(cncn1)NC
Rotational constants A, B, C (GHz): 2.54136, 1.55551, 0.97814
Dipole moment mu (Debye): 4.1954
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1195.1321
Zero-point vibrational energy (Hartree): 0.149366
Internal energy at 0 K (Hartree): -398.185511
Internal energy at 298.15 K (Hartree): -398.176968
Enthalpy at 298.15 K (Hartree): -398.176024
Free energy at 298.15 K (Hartree): -398.218547
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1788.927130051
Atomization energy at 298.15 K (kcal/mol): -1799.56403511
Atomization enthalpy at 298.15 K (kcal/mol): -1809.639947123
Atomization free energy at 298.15 K (kcal/mol): -1666.419802999