Molecule SMILES: N#CC12CC3C=CC1C23
Rotational constants A, B, C (GHz): 4.18952, 1.37543, 1.22824
Dipole moment mu (Debye): 4.3815
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1006.1312
Zero-point vibrational energy (Hartree): 0.126847
Internal energy at 0 K (Hartree): -363.601703
Internal energy at 298.15 K (Hartree): -363.595079
Enthalpy at 298.15 K (Hartree): -363.594134
Free energy at 298.15 K (Hartree): -363.632575
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1720.475938295
Atomization energy at 298.15 K (kcal/mol): -1730.541182655
Atomization enthalpy at 298.15 K (kcal/mol): -1739.430475149
Atomization free energy at 298.15 K (kcal/mol): -1610.597857377