Molecule SMILES: CC12NC1CNC2C#N
Rotational constants A, B, C (GHz): 2.4345, 1.61479, 1.18155
Dipole moment mu (Debye): 5.6701
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1080.703
Zero-point vibrational energy (Hartree): 0.149199
Internal energy at 0 K (Hartree): -398.116812
Internal energy at 298.15 K (Hartree): -398.108557
Enthalpy at 298.15 K (Hartree): -398.107613
Free energy at 298.15 K (Hartree): -398.149496
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1745.81788926
Atomization energy at 298.15 K (kcal/mol): -1756.6355169111
Atomization enthalpy at 298.15 K (kcal/mol): -1766.711428924
Atomization free energy at 298.15 K (kcal/mol): -1623.08967904