Molecule SMILES: N#CC12NC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.59181, 1.5387, 1.3721
Dipole moment mu (Debye): 4.6978
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 938.1174
Zero-point vibrational energy (Hartree): 0.114973
Internal energy at 0 K (Hartree): -379.64559
Internal energy at 298.15 K (Hartree): -379.639019
Enthalpy at 298.15 K (Hartree): -379.638074
Free energy at 298.15 K (Hartree): -379.676298
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1599.411254434
Atomization energy at 298.15 K (kcal/mol): -1608.620576518
Atomization enthalpy at 298.15 K (kcal/mol): -1616.916873007
Atomization free energy at 298.15 K (kcal/mol): -1495.807636007