Molecule SMILES: CC#CCCC1OC1C
Rotational constants A, B, C (GHz): 4.60879, 0.55398, 0.52044
Dipole moment mu (Debye): 1.8201
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 2167.3488
Zero-point vibrational energy (Hartree): 0.179495
Internal energy at 0 K (Hartree): -387.055925
Internal energy at 298.15 K (Hartree): -387.04497
Enthalpy at 298.15 K (Hartree): -387.044026
Free energy at 298.15 K (Hartree): -387.09488
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -2016.7474100461
Atomization energy at 298.15 K (kcal/mol): -2028.5376766471
Atomization enthalpy at 298.15 K (kcal/mol): -2040.392576675
Atomization free energy at 298.15 K (kcal/mol): -1878.5661631921