Molecule SMILES: CC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.79023, 2.74459, 2.16092
Dipole moment mu (Debye): 1.5904
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 664.0798
Zero-point vibrational energy (Hartree): 0.138177
Internal energy at 0 K (Hartree): -288.627505
Internal energy at 298.15 K (Hartree): -288.621297
Enthalpy at 298.15 K (Hartree): -288.620353
Free energy at 298.15 K (Hartree): -288.657028
Heat capacity at 298.15 K (cal/mol K): 24.617
Atomization energy at 0 K (kcal/mol): -1544.020407495
Atomization energy at 298.15 K (kcal/mol): -1554.345440581
Atomization enthalpy at 298.15 K (kcal/mol): -1563.236615602
Atomization free energy at 298.15 K (kcal/mol): -1438.179091974