Molecule SMILES: CCc1cn(cc1N)C
Rotational constants A, B, C (GHz): 2.75052, 1.16853, 0.87918
Dipole moment mu (Debye): 1.7965
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.1725
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1394.1505
Zero-point vibrational energy (Hartree): 0.182776
Internal energy at 0 K (Hartree): -383.305491
Internal energy at 298.15 K (Hartree): -383.295314
Enthalpy at 298.15 K (Hartree): -383.29437
Free energy at 298.15 K (Hartree): -383.340875
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -2012.4772113011
Atomization energy at 298.15 K (kcal/mol): -2024.7550523951
Atomization enthalpy at 298.15 K (kcal/mol): -2036.609952423
Atomization free energy at 298.15 K (kcal/mol): -1871.694939642