Molecule SMILES: CCc1cc(ncn1)N
Rotational constants A, B, C (GHz): 3.53011, 1.12993, 0.91116
Dipole moment mu (Debye): 3.2808
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1299.7491
Zero-point vibrational energy (Hartree): 0.150016
Internal energy at 0 K (Hartree): -398.207818
Internal energy at 298.15 K (Hartree): -398.19936
Enthalpy at 298.15 K (Hartree): -398.198416
Free energy at 298.15 K (Hartree): -398.241253
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1802.924973314
Atomization energy at 298.15 K (kcal/mol): -1813.6152166381
Atomization enthalpy at 298.15 K (kcal/mol): -1823.691128651
Atomization free energy at 298.15 K (kcal/mol): -1680.668022353