Molecule SMILES: N#CCC12CCCC1O2
Rotational constants A, B, C (GHz): 3.89312, 1.09468, 0.97796
Dipole moment mu (Debye): 4.8945
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1226.4788
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -401.967266
Internal energy at 298.15 K (Hartree): -401.959194
Enthalpy at 298.15 K (Hartree): -401.958249
Free energy at 298.15 K (Hartree): -402.000362
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1812.851538185
Atomization energy at 298.15 K (kcal/mol): -1823.7846274921
Atomization enthalpy at 298.15 K (kcal/mol): -1833.859911996
Atomization free energy at 298.15 K (kcal/mol): -1690.742051839