Molecule SMILES: Cc1c(ccn1C)N
Rotational constants A, B, C (GHz): 3.28407, 1.99298, 1.2646
Dipole moment mu (Debye): 1.5282
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 969.4889
Zero-point vibrational energy (Hartree): 0.15419
Internal energy at 0 K (Hartree): -344.018419
Internal energy at 298.15 K (Hartree): -344.009508
Enthalpy at 298.15 K (Hartree): -344.008564
Free energy at 298.15 K (Hartree): -344.051963
Heat capacity at 298.15 K (cal/mol K): 31.902
Atomization energy at 0 K (kcal/mol): -1736.527618515
Atomization energy at 298.15 K (kcal/mol): -1746.933600262
Atomization enthalpy at 298.15 K (kcal/mol): -1757.010139784
Atomization free energy at 298.15 K (kcal/mol): -1617.088810473