Molecule SMILES: N#CCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.65074, 1.19199, 1.13012
Dipole moment mu (Debye): 4.9345
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1129.9834
Zero-point vibrational energy (Hartree): 0.149287
Internal energy at 0 K (Hartree): -401.945406
Internal energy at 298.15 K (Hartree): -401.937843
Enthalpy at 298.15 K (Hartree): -401.936898
Free energy at 298.15 K (Hartree): -401.977788
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1799.134191445
Atomization energy at 298.15 K (kcal/mol): -1810.386682833
Atomization enthalpy at 298.15 K (kcal/mol): -1820.461967337
Atomization free energy at 298.15 K (kcal/mol): -1676.576663673