Molecule SMILES: Cc1c(c(c[nH]1)NC)N
Rotational constants A, B, C (GHz): 3.13794, 1.18434, 0.87465
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1352.5886
Zero-point vibrational energy (Hartree): 0.171451
Internal energy at 0 K (Hartree): -399.35295
Internal energy at 298.15 K (Hartree): -399.342839
Enthalpy at 298.15 K (Hartree): -399.341894
Free energy at 298.15 K (Hartree): -399.387627
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -1893.653989588
Atomization energy at 298.15 K (kcal/mol): -1905.0840660231
Atomization enthalpy at 298.15 K (kcal/mol): -1916.345342537
Atomization free energy at 298.15 K (kcal/mol): -1758.805443033