Molecule SMILES: CCCc1nc(no1)N
Rotational constants A, B, C (GHz): 5.49379, 0.78535, 0.73019
Dipole moment mu (Debye): 2.0322
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1584.0364
Zero-point vibrational energy (Hartree): 0.148303
Internal energy at 0 K (Hartree): -435.288794
Internal energy at 298.15 K (Hartree): -435.279745
Enthalpy at 298.15 K (Hartree): -435.278801
Free energy at 298.15 K (Hartree): -435.323941
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1717.062289335
Atomization energy at 298.15 K (kcal/mol): -1727.381047331
Atomization enthalpy at 298.15 K (kcal/mol): -1737.456959344
Atomization free energy at 298.15 K (kcal/mol): -1595.62361011