Molecule SMILES: CCC#CCC1COC1
Rotational constants A, B, C (GHz): 5.1263, 0.56719, 0.54329
Dipole moment mu (Debye): 1.9529
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 2097.2484
Zero-point vibrational energy (Hartree): 0.181407
Internal energy at 0 K (Hartree): -387.046639
Internal energy at 298.15 K (Hartree): -387.036356
Enthalpy at 298.15 K (Hartree): -387.035412
Free energy at 298.15 K (Hartree): -387.085256
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -2010.9203614721
Atomization energy at 298.15 K (kcal/mol): -2023.1323141211
Atomization enthalpy at 298.15 K (kcal/mol): -2034.987214149
Atomization free energy at 298.15 K (kcal/mol): -1872.5270165761