Molecule SMILES: CCC#CC1CN1CC
Rotational constants A, B, C (GHz): 2.97375, 0.7068, 0.63805
Dipole moment mu (Debye): 1.4839
Isotropic polarizability alpha (Bohr^3): 94.17
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1896.5258
Zero-point vibrational energy (Hartree): 0.192266
Internal energy at 0 K (Hartree): -367.164426
Internal energy at 298.15 K (Hartree): -367.153719
Enthalpy at 298.15 K (Hartree): -367.152775
Free energy at 298.15 K (Hartree): -367.202868
Heat capacity at 298.15 K (cal/mol K): 37.843
Atomization energy at 0 K (kcal/mol): -2072.5618255601
Atomization energy at 298.15 K (kcal/mol): -2085.3962671371
Atomization enthalpy at 298.15 K (kcal/mol): -2097.84416317
Atomization free energy at 298.15 K (kcal/mol): -1927.3211024561