Molecule SMILES: C#CCCC1CCO1
Rotational constants A, B, C (GHz): 7.00997, 0.88162, 0.84095
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1365.5079
Zero-point vibrational energy (Hartree): 0.152562
Internal energy at 0 K (Hartree): -347.753732
Internal energy at 298.15 K (Hartree): -347.745147
Enthalpy at 298.15 K (Hartree): -347.744203
Free energy at 298.15 K (Hartree): -347.787775
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1731.3092536711
Atomization energy at 298.15 K (kcal/mol): -1741.920430861
Atomization enthalpy at 298.15 K (kcal/mol): -1751.996970383
Atomization free energy at 298.15 K (kcal/mol): -1612.5437627861