Molecule SMILES: CC1=CCCC1CCO
Rotational constants A, B, C (GHz): 2.72652, 0.94035, 0.73271
Dipole moment mu (Debye): 1.2908
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1590.8772
Zero-point vibrational energy (Hartree): 0.20574
Internal energy at 0 K (Hartree): -388.308251
Internal energy at 298.15 K (Hartree): -388.298283
Enthalpy at 298.15 K (Hartree): -388.297339
Free energy at 298.15 K (Hartree): -388.343383
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -2174.741626066
Atomization energy at 298.15 K (kcal/mol): -2188.9283495381
Atomization enthalpy at 298.15 K (kcal/mol): -2201.969241576
Atomization free energy at 298.15 K (kcal/mol): -2020.7904505331