Molecule SMILES: CCc1ccncc1
Rotational constants A, B, C (GHz): 4.77239, 1.45617, 1.22408
Dipole moment mu (Debye): 2.6002
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1013.252
Zero-point vibrational energy (Hartree): 0.144882
Internal energy at 0 K (Hartree): -326.794822
Internal energy at 298.15 K (Hartree): -326.78763
Enthalpy at 298.15 K (Hartree): -326.786686
Free energy at 298.15 K (Hartree): -326.826837
Heat capacity at 298.15 K (cal/mol K): 26.836
Atomization energy at 0 K (kcal/mol): -1745.1652799001
Atomization energy at 298.15 K (kcal/mol): -1755.762024383
Atomization enthalpy at 298.15 K (kcal/mol): -1765.2455679
Atomization free energy at 298.15 K (kcal/mol): -1631.7605984021