Molecule SMILES: N#CC1NC2CC12C#N
Rotational constants A, B, C (GHz): 2.47551, 1.43643, 1.1012
Dipole moment mu (Debye): 4.7703
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1081.1724
Zero-point vibrational energy (Hartree): 0.102011
Internal energy at 0 K (Hartree): -395.700766
Internal energy at 298.15 K (Hartree): -395.693112
Enthalpy at 298.15 K (Hartree): -395.692168
Free energy at 298.15 K (Hartree): -395.733271
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1485.430519674
Atomization energy at 298.15 K (kcal/mol): -1493.071069258
Atomization enthalpy at 298.15 K (kcal/mol): -1500.774997251
Atomization free energy at 298.15 K (kcal/mol): -1389.331908887