Molecule SMILES: CC1CCC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.08919, 1.72294, 1.40609
Dipole moment mu (Debye): 1.2745
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1060.5274
Zero-point vibrational energy (Hartree): 0.171249
Internal energy at 0 K (Hartree): -365.967098
Internal energy at 298.15 K (Hartree): -365.958587
Enthalpy at 298.15 K (Hartree): -365.957642
Free energy at 298.15 K (Hartree): -365.999727
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1949.0793495221
Atomization energy at 298.15 K (kcal/mol): -1961.5146953751
Atomization enthalpy at 298.15 K (kcal/mol): -1972.775971889
Atomization free energy at 298.15 K (kcal/mol): -1813.5618783731