Molecule SMILES: C#CCOC1CCC=C1
Rotational constants A, B, C (GHz): 5.41479, 0.75042, 0.69968
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1617.5463
Zero-point vibrational energy (Hartree): 0.158067
Internal energy at 0 K (Hartree): -385.851265
Internal energy at 298.15 K (Hartree): -385.842176
Enthalpy at 298.15 K (Hartree): -385.841231
Free energy at 298.15 K (Hartree): -385.886266
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1888.6640380201
Atomization energy at 298.15 K (kcal/mol): -1899.848130927
Atomization enthalpy at 298.15 K (kcal/mol): -1910.516411436
Atomization free energy at 298.15 K (kcal/mol): -1761.372582352