Molecule SMILES: CCc1nc(cn1C)C
Rotational constants A, B, C (GHz): 2.7562, 1.21641, 0.9128
Dipole moment mu (Debye): 3.3517
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1365.6715
Zero-point vibrational energy (Hartree): 0.182478
Internal energy at 0 K (Hartree): -383.328156
Internal energy at 298.15 K (Hartree): -383.31811
Enthalpy at 298.15 K (Hartree): -383.317166
Free energy at 298.15 K (Hartree): -383.363695
Heat capacity at 298.15 K (cal/mol K): 35.729
Atomization energy at 0 K (kcal/mol): -2026.699702786
Atomization energy at 298.15 K (kcal/mol): -2039.0597475591
Atomization enthalpy at 298.15 K (kcal/mol): -2050.914647587
Atomization free energy at 298.15 K (kcal/mol): -1886.014695022