Molecule SMILES: CCc1cnccc1C
Rotational constants A, B, C (GHz): 2.53032, 1.4392, 0.99641
Dipole moment mu (Debye): 2.7205
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1238.4179
Zero-point vibrational energy (Hartree): 0.172439
Internal energy at 0 K (Hartree): -366.087048
Internal energy at 298.15 K (Hartree): -366.078275
Enthalpy at 298.15 K (Hartree): -366.077331
Free energy at 298.15 K (Hartree): -366.12066
Heat capacity at 298.15 K (cal/mol K): 32.833
Atomization energy at 0 K (kcal/mol): -2024.349054072
Atomization energy at 298.15 K (kcal/mol): -2036.6199925671
Atomization enthalpy at 298.15 K (kcal/mol): -2047.88189659
Atomization free energy at 298.15 K (kcal/mol): -1889.44842427