Molecule SMILES: Cc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.71138, 3.47428, 1.81917
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 55.55
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 663.9821
Zero-point vibrational energy (Hartree): 0.103997
Internal energy at 0 K (Hartree): -336.82739
Internal energy at 298.15 K (Hartree): -336.820658
Enthalpy at 298.15 K (Hartree): -336.819714
Free energy at 298.15 K (Hartree): -336.857867
Heat capacity at 298.15 K (cal/mol K): 24.145
Atomization energy at 0 K (kcal/mol): -1223.637529928
Atomization energy at 298.15 K (kcal/mol): -1230.966207539
Atomization enthalpy at 298.15 K (kcal/mol): -1238.078394545
Atomization free energy at 298.15 K (kcal/mol): -1137.526979894