Molecule SMILES: Cc1cc(ncn1)NC
Rotational constants A, B, C (GHz): 3.01601, 1.26817, 0.90282
Dipole moment mu (Debye): 3.7184
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1286.7775
Zero-point vibrational energy (Hartree): 0.149059
Internal energy at 0 K (Hartree): -398.202363
Internal energy at 298.15 K (Hartree): -398.193352
Enthalpy at 298.15 K (Hartree): -398.192408
Free energy at 298.15 K (Hartree): -398.236954
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1799.501911719
Atomization energy at 298.15 K (kcal/mol): -1809.845142566
Atomization enthalpy at 298.15 K (kcal/mol): -1819.921054579
Atomization free energy at 298.15 K (kcal/mol): -1677.970361162