Molecule SMILES: N#CC12CC3C=CC1N23
Rotational constants A, B, C (GHz): 4.37943, 1.39897, 1.24124
Dipole moment mu (Debye): 4.8686
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 980.8646
Zero-point vibrational energy (Hartree): 0.115049
Internal energy at 0 K (Hartree): -379.641854
Internal energy at 298.15 K (Hartree): -379.635319
Enthalpy at 298.15 K (Hartree): -379.634375
Free energy at 298.15 K (Hartree): -379.672673
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1597.0668808101
Atomization energy at 298.15 K (kcal/mol): -1606.298793218
Atomization enthalpy at 298.15 K (kcal/mol): -1614.595717216
Atomization free energy at 298.15 K (kcal/mol): -1493.532915882