Molecule SMILES: N#CC1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 5.35885, 1.27604, 1.16992
Dipole moment mu (Debye): 4.6348
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1014.303
Zero-point vibrational energy (Hartree): 0.114561
Internal energy at 0 K (Hartree): -379.594986
Internal energy at 298.15 K (Hartree): -379.588559
Enthalpy at 298.15 K (Hartree): -379.587614
Free energy at 298.15 K (Hartree): -379.625738
Heat capacity at 298.15 K (cal/mol K): 25.837
Atomization energy at 0 K (kcal/mol): -1567.656788998
Atomization energy at 298.15 K (kcal/mol): -1576.956472378
Atomization enthalpy at 298.15 K (kcal/mol): -1585.252768867
Atomization free energy at 298.15 K (kcal/mol): -1464.080780967