Molecule SMILES: N#CC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.44088, 2.00313, 1.84379
Dipole moment mu (Debye): 4.1195
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 783.2311
Zero-point vibrational energy (Hartree): 0.120975
Internal energy at 0 K (Hartree): -325.540069
Internal energy at 298.15 K (Hartree): -325.533613
Enthalpy at 298.15 K (Hartree): -325.532669
Free energy at 298.15 K (Hartree): -325.570637
Heat capacity at 298.15 K (cal/mol K): 25.003
Atomization energy at 0 K (kcal/mol): -1585.648099537
Atomization energy at 298.15 K (kcal/mol): -1594.929585156
Atomization enthalpy at 298.15 K (kcal/mol): -1603.227136663
Atomization free energy at 298.15 K (kcal/mol): -1484.706374288