Molecule SMILES: C#CCCCC1COC1
Rotational constants A, B, C (GHz): 5.92453, 0.55517, 0.52936
Dipole moment mu (Debye): 1.4528
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 2048.7619
Zero-point vibrational energy (Hartree): 0.181014
Internal energy at 0 K (Hartree): -387.036109
Internal energy at 298.15 K (Hartree): -387.026139
Enthalpy at 298.15 K (Hartree): -387.025195
Free energy at 298.15 K (Hartree): -387.072614
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -2004.3126917021
Atomization energy at 298.15 K (kcal/mol): -2016.7210546681
Atomization enthalpy at 298.15 K (kcal/mol): -2028.575954696
Atomization free energy at 298.15 K (kcal/mol): -1864.5940477981