Molecule SMILES: N#CC12C=CC3C1CN23
Rotational constants A, B, C (GHz): 3.2234, 1.8327, 1.3499
Dipole moment mu (Debye): 4.446
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 913.1794
Zero-point vibrational energy (Hartree): 0.114373
Internal energy at 0 K (Hartree): -379.595365
Internal energy at 298.15 K (Hartree): -379.588909
Enthalpy at 298.15 K (Hartree): -379.587964
Free energy at 298.15 K (Hartree): -379.626014
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1567.894614909
Atomization energy at 298.15 K (kcal/mol): -1577.1761005281
Atomization enthalpy at 298.15 K (kcal/mol): -1585.472397017
Atomization free energy at 298.15 K (kcal/mol): -1464.253973451