Molecule SMILES: C#CCC1CCCOC1
Rotational constants A, B, C (GHz): 3.65151, 0.95144, 0.80047
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1448.9038
Zero-point vibrational energy (Hartree): 0.183242
Internal energy at 0 K (Hartree): -387.070342
Internal energy at 298.15 K (Hartree): -387.061491
Enthalpy at 298.15 K (Hartree): -387.060547
Free energy at 298.15 K (Hartree): -387.103989
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -2025.794207299
Atomization energy at 298.15 K (kcal/mol): -2038.9047528361
Atomization enthalpy at 298.15 K (kcal/mol): -2050.759652864
Atomization free energy at 298.15 K (kcal/mol): -1884.2821426731