Molecule SMILES: CC1CCCC1(O)C#C
Rotational constants A, B, C (GHz): 2.29496, 1.48497, 1.16294
Dipole moment mu (Debye): 1.0858
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1169.7083
Zero-point vibrational energy (Hartree): 0.181272
Internal energy at 0 K (Hartree): -387.075843
Internal energy at 298.15 K (Hartree): -387.066096
Enthalpy at 298.15 K (Hartree): -387.065152
Free energy at 298.15 K (Hartree): -387.110116
Heat capacity at 298.15 K (cal/mol K): 37.103
Atomization energy at 0 K (kcal/mol): -2029.2461343081
Atomization energy at 298.15 K (kcal/mol): -2041.7944317811
Atomization enthalpy at 298.15 K (kcal/mol): -2053.649331809
Atomization free energy at 298.15 K (kcal/mol): -1888.1268903161