Molecule SMILES: C#CCCCCC1CO1
Rotational constants A, B, C (GHz): 7.96627, 0.46714, 0.45884
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 2338.4566
Zero-point vibrational energy (Hartree): 0.180139
Internal energy at 0 K (Hartree): -387.038773
Internal energy at 298.15 K (Hartree): -387.02852
Enthalpy at 298.15 K (Hartree): -387.027576
Free energy at 298.15 K (Hartree): -387.075367
Heat capacity at 298.15 K (cal/mol K): 36.497
Atomization energy at 0 K (kcal/mol): -2005.9843756781
Atomization energy at 298.15 K (kcal/mol): -2018.2151535971
Atomization enthalpy at 298.15 K (kcal/mol): -2030.070053625
Atomization free energy at 298.15 K (kcal/mol): -1866.3215800751