Molecule SMILES: CC#CC12CNC1CN2
Rotational constants A, B, C (GHz): 3.47403, 0.97786, 0.87324
Dipole moment mu (Debye): 1.5335
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1411.1044
Zero-point vibrational energy (Hartree): 0.159422
Internal energy at 0 K (Hartree): -381.989332
Internal energy at 298.15 K (Hartree): -381.980147
Enthalpy at 298.15 K (Hartree): -381.979202
Free energy at 298.15 K (Hartree): -382.02575
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1814.427213284
Atomization energy at 298.15 K (kcal/mol): -1825.5504378181
Atomization enthalpy at 298.15 K (kcal/mol): -1836.218718327
Atomization free energy at 298.15 K (kcal/mol): -1687.6647477031