Molecule SMILES: Cc1ncc(nn1)NC
Rotational constants A, B, C (GHz): 5.11819, 1.03295, 0.86985
Dipole moment mu (Debye): 3.5635
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1328.6979
Zero-point vibrational energy (Hartree): 0.136155
Internal energy at 0 K (Hartree): -414.208869
Internal energy at 298.15 K (Hartree): -414.199995
Enthalpy at 298.15 K (Hartree): -414.199051
Free energy at 298.15 K (Hartree): -414.243027
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1654.980313929
Atomization energy at 298.15 K (kcal/mol): -1664.520333256
Atomization enthalpy at 298.15 K (kcal/mol): -1674.003249264
Atomization free energy at 298.15 K (kcal/mol): -1539.554425942