Molecule SMILES: CCc1ccnc(c1)C
Rotational constants A, B, C (GHz): 3.06349, 1.13325, 0.89155
Dipole moment mu (Debye): 2.1998
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1371.8789
Zero-point vibrational energy (Hartree): 0.17194
Internal energy at 0 K (Hartree): -366.091655
Internal energy at 298.15 K (Hartree): -366.082607
Enthalpy at 298.15 K (Hartree): -366.081662
Free energy at 298.15 K (Hartree): -366.126694
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -2027.239988035
Atomization energy at 298.15 K (kcal/mol): -2039.3383615551
Atomization enthalpy at 298.15 K (kcal/mol): -2050.599638069
Atomization free energy at 298.15 K (kcal/mol): -1893.2348135761