Molecule SMILES: Cc1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.35144, 2.01334, 1.27768
Dipole moment mu (Debye): 3.5173
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 917.863
Zero-point vibrational energy (Hartree): 0.119379
Internal energy at 0 K (Hartree): -395.978435
Internal energy at 298.15 K (Hartree): -395.970348
Enthalpy at 298.15 K (Hartree): -395.969404
Free energy at 298.15 K (Hartree): -396.01052
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1426.499894466
Atomization energy at 298.15 K (kcal/mol): -1434.756030379
Atomization enthalpy at 298.15 K (kcal/mol): -1443.053581886
Atomization free energy at 298.15 K (kcal/mol): -1325.63786286