Molecule SMILES: CCc1nccn1C
Rotational constants A, B, C (GHz): 3.22601, 1.89716, 1.31672
Dipole moment mu (Debye): 3.6616
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 968.6837
Zero-point vibrational energy (Hartree): 0.155135
Internal energy at 0 K (Hartree): -344.031514
Internal energy at 298.15 K (Hartree): -344.023281
Enthalpy at 298.15 K (Hartree): -344.022336
Free energy at 298.15 K (Hartree): -344.064576
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1744.74484887
Atomization energy at 298.15 K (kcal/mol): -1755.576281719
Atomization enthalpy at 298.15 K (kcal/mol): -1765.652193732
Atomization free energy at 298.15 K (kcal/mol): -1625.00358149