Molecule SMILES: C1NC1C1=NC=CC=C1
Rotational constants A, B, C (GHz): 4.39927, 1.14839, 0.97402
Dipole moment mu (Debye): 0.6364
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1203.922
Zero-point vibrational energy (Hartree): 0.13964
Internal energy at 0 K (Hartree): -380.903707
Internal energy at 298.15 K (Hartree): -380.896542
Enthalpy at 298.15 K (Hartree): -380.895597
Free energy at 298.15 K (Hartree): -380.935781
Heat capacity at 298.15 K (cal/mol K): 27.681
Atomization energy at 0 K (kcal/mol): -1761.039375073
Atomization energy at 298.15 K (kcal/mol): -1771.653062299
Atomization enthalpy at 298.15 K (kcal/mol): -1781.135350798
Atomization free energy at 298.15 K (kcal/mol): -1644.921972168