Molecule SMILES: CCc1cccnc1
Rotational constants A, B, C (GHz): 4.67634, 1.47887, 1.23125
Dipole moment mu (Debye): 2.3221
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1010.3308
Zero-point vibrational energy (Hartree): 0.144755
Internal energy at 0 K (Hartree): -326.794175
Internal energy at 298.15 K (Hartree): -326.786948
Enthalpy at 298.15 K (Hartree): -326.786004
Free energy at 298.15 K (Hartree): -326.826411
Heat capacity at 298.15 K (cal/mol K): 26.9
Atomization energy at 0 K (kcal/mol): -1744.759281577
Atomization energy at 298.15 K (kcal/mol): -1755.334063245
Atomization enthalpy at 298.15 K (kcal/mol): -1764.817606762
Atomization free energy at 298.15 K (kcal/mol): -1631.4932795681