Molecule SMILES: CCc1ccc(nc1)C
Rotational constants A, B, C (GHz): 4.47035, 0.95699, 0.85082
Dipole moment mu (Debye): 1.896
Isotropic polarizability alpha (Bohr^3): 90.56
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1438.3195
Zero-point vibrational energy (Hartree): 0.171894
Internal energy at 0 K (Hartree): -366.09084
Internal energy at 298.15 K (Hartree): -366.081777
Enthalpy at 298.15 K (Hartree): -366.080832
Free energy at 298.15 K (Hartree): -366.125846
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -2026.7285682
Atomization energy at 298.15 K (kcal/mol): -2038.817529085
Atomization enthalpy at 298.15 K (kcal/mol): -2050.078805599
Atomization free energy at 298.15 K (kcal/mol): -1892.7026859441