Molecule SMILES: N#CC1=CC2C3CC1N23
Rotational constants A, B, C (GHz): 4.33176, 1.34482, 1.17882
Dipole moment mu (Debye): 4.0598
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1013.853
Zero-point vibrational energy (Hartree): 0.115471
Internal energy at 0 K (Hartree): -379.645745
Internal energy at 298.15 K (Hartree): -379.639252
Enthalpy at 298.15 K (Hartree): -379.638308
Free energy at 298.15 K (Hartree): -379.676692
Heat capacity at 298.15 K (cal/mol K): 25.749
Atomization energy at 0 K (kcal/mol): -1599.508518329
Atomization energy at 298.15 K (kcal/mol): -1608.7667861151
Atomization enthalpy at 298.15 K (kcal/mol): -1617.063710113
Atomization free energy at 298.15 K (kcal/mol): -1496.054874553