Molecule SMILES: CCN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.60891, 1.56661, 1.42014
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 947.8077
Zero-point vibrational energy (Hartree): 0.153499
Internal energy at 0 K (Hartree): -343.866516
Internal energy at 298.15 K (Hartree): -343.859144
Enthalpy at 298.15 K (Hartree): -343.8582
Free energy at 298.15 K (Hartree): -343.898295
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1641.207118888
Atomization energy at 298.15 K (kcal/mol): -1652.5788369861
Atomization enthalpy at 298.15 K (kcal/mol): -1662.655376508
Atomization free energy at 298.15 K (kcal/mol): -1520.660757461