Molecule SMILES: CC12NC1C1(NC21)C#N
Rotational constants A, B, C (GHz): 3.63602, 1.19708, 1.15613
Dipole moment mu (Debye): 4.2741
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1108.6374
Zero-point vibrational energy (Hartree): 0.123954
Internal energy at 0 K (Hartree): -396.835954
Internal energy at 298.15 K (Hartree): -396.828137
Enthalpy at 298.15 K (Hartree): -396.827193
Free energy at 298.15 K (Hartree): -396.868094
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1569.919586452
Atomization energy at 298.15 K (kcal/mol): -1579.2349575571
Atomization enthalpy at 298.15 K (kcal/mol): -1588.12487756
Atomization free energy at 298.15 K (kcal/mol): -1460.220973108