Molecule SMILES: N#CC1=CCC2CCC12
Rotational constants A, B, C (GHz): 3.02452, 1.3972, 1.06293
Dipole moment mu (Debye): 4.5628
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1134.0372
Zero-point vibrational energy (Hartree): 0.150168
Internal energy at 0 K (Hartree): -364.838442
Internal energy at 298.15 K (Hartree): -364.830919
Enthalpy at 298.15 K (Hartree): -364.829975
Free energy at 298.15 K (Hartree): -364.870682
Heat capacity at 298.15 K (cal/mol K): 29.14
Atomization energy at 0 K (kcal/mol): -1868.689171532
Atomization energy at 298.15 K (kcal/mol): -1879.967390789
Atomization enthalpy at 298.15 K (kcal/mol): -1890.043302802
Atomization free energy at 298.15 K (kcal/mol): -1746.298561154