Molecule SMILES: CC1CNC2=CC=CN12
Rotational constants A, B, C (GHz): 2.95053, 1.68194, 1.12116
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1088.5027
Zero-point vibrational energy (Hartree): 0.162742
Internal energy at 0 K (Hartree): -382.106524
Internal energy at 298.15 K (Hartree): -382.098848
Enthalpy at 298.15 K (Hartree): -382.097904
Free energy at 298.15 K (Hartree): -382.138587
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1887.966248012
Atomization energy at 298.15 K (kcal/mol): -1900.036383627
Atomization enthalpy at 298.15 K (kcal/mol): -1910.705291645
Atomization free energy at 298.15 K (kcal/mol): -1758.470980736